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COMGENEX-ZINC06766277

 MMsINC code: MMs01201761
Type: Ionized
Formula: C16H18N3O2S-
SMILES:   S(Cc1ccc(cc1)C(=O)[O-])c1nc(C)c(C)c(n1)N(C)C
InChI:   InChI=1/C16H19N3O2S/c1-10-11(2)17-16(18-14(10)19(3)4)22-9-12-5-7-13(8-6-12)15(20)21/h5-8H,9H2,1-4H3,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -4.62116  SlogP: 2.08164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502648  Sterimol/B1: 2.99329  Sterimol/B2: 3.91714  Sterimol/B3: 4.18721
  Sterimol/B4: 6.06816  Sterimol/L: 17.0456 
 
 Surface and Volume Properties
  Accessible surface: 578.158  Positive charged surface: 361.967  Negative charged surface: 216.19  Volume: 302.25
  Hydrophobic surface: 428.725  Hydrophilic surface: 149.433
 
 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:


MMs01201760
COMGENEX-ZINC06766277