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ANALYTICONDISCOVERY-ZINC04277835

 MMsINC code: MMs00035373
Type: Neutral
Formula: C23H28N4O7S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)c1cccn
c1)C
InChI:   InChI=1/C23H28N4O7S/c1-33-18-8-6-16(7-9-18)13-19(23(30)34-2)25-21(28)20-15-26(11-12-27(20)35(3,31)32)22(29)17-5-4-10-24-14-17/h4-10,14,19-20H,11-13,15H2,1-3H3,(H,25,28)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.564 g/mol  logS: -2.66025  SlogP: 0.07667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214484  Sterimol/B1: 3.87368  Sterimol/B2: 5.13353  Sterimol/B3: 6.89878
  Sterimol/B4: 8.76184  Sterimol/L: 16.1972 
 
 Surface and Volume Properties
  Accessible surface: 718.074  Positive charged surface: 499.141  Negative charged surface: 218.934  Volume: 448.75
  Hydrophobic surface: 576.839  Hydrophilic surface: 141.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.