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CHEMDIV-ZINC04434576

 MMsINC code: MMs00935332
Type: Ionized
Formula: C21H36N3O3S+
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC[NH+](Cc1ccccc1)C(C)C)CCC
InChI:   InChI=1/C21H35N3O3S/c1-4-15-28(26,27)24-13-8-11-20(17-24)21(25)22-12-14-23(18(2)3)16-19-9-6-5-7-10-19/h5-7,9-10,18,20H,4,8,11-17H2,1-3H3,(H,22,25)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.603 g/mol  logS: -2.78081  SlogP: 1.3143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060268  Sterimol/B1: 2.75347  Sterimol/B2: 3.57591  Sterimol/B3: 4.4596
  Sterimol/B4: 8.58661  Sterimol/L: 18.5901 
 
 Surface and Volume Properties
  Accessible surface: 729.415  Positive charged surface: 504.173  Negative charged surface: 225.242  Volume: 420.125
  Hydrophobic surface: 565.24  Hydrophilic surface: 164.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00935331
CHEMDIV-ZINC04434576