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ANALYTICONDISCOVERY-ZINC04277796

 MMsINC code: MMs00035329
Type: Ionized
Formula: C23H35N4O7S+
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)C1CC[NH2+]CC1)C(=O)NC(Cc1ccc(OC)cc
1)C(OC)=O)C
InChI:   InChI=1/C23H34N4O7S/c1-33-18-6-4-16(5-7-18)14-19(23(30)34-2)25-21(28)20-15-26(35(3,31)32)12-13-27(20)22(29)17-8-10-24-11-9-17/h4-7,17,19-20,24H,8-15H2,1-3H3,(H,25,28)/p+1/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.62 g/mol  logS: -2.2019  SlogP: -1.65873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132535  Sterimol/B1: 2.28518  Sterimol/B2: 2.96041  Sterimol/B3: 5.06008
  Sterimol/B4: 13.5084  Sterimol/L: 16.8524 
 
 Surface and Volume Properties
  Accessible surface: 738.28  Positive charged surface: 550.361  Negative charged surface: 187.919  Volume: 473.875
  Hydrophobic surface: 542.389  Hydrophilic surface: 195.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs00035328
ANALYTICONDISCOVERY-ZINC04277796