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COMGENEX-ZINC06870789

 MMsINC code: MMs01218509
Type: Ionized
Formula: C20H18N3O2S-
SMILES:   S(Cc1ccc(cc1)C(=O)[O-])c1nc(cc(n1)N(C)C)-c1ccccc1
InChI:   InChI=1/C20H19N3O2S/c1-23(2)18-12-17(15-6-4-3-5-7-15)21-20(22-18)26-13-14-8-10-16(11-9-14)19(24)25/h3-12H,13H2,1-2H3,(H,24,25)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -6.54248  SlogP: 3.1318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05332  Sterimol/B1: 3.25823  Sterimol/B2: 3.4  Sterimol/B3: 3.65342
  Sterimol/B4: 10.0919  Sterimol/L: 16.9957 
 
 Surface and Volume Properties
  Accessible surface: 648.207  Positive charged surface: 380.352  Negative charged surface: 263.034  Volume: 349
  Hydrophobic surface: 495.697  Hydrophilic surface: 152.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01218508
COMGENEX-ZINC06870789