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COMGENEX-ZINC06695835

 MMsINC code: MMs01187540
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S(Cc1cc(ccc1)C(O)=O)c1nc(cc(n1)N(C)C)C(C)(C)C
InChI:   InChI=1/C18H23N3O2S/c1-18(2,3)14-10-15(21(4)5)20-17(19-14)24-11-12-7-6-8-13(9-12)16(22)23/h6-10H,11H2,1-5H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.80555  SlogP: 4.097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850522  Sterimol/B1: 3.1012  Sterimol/B2: 3.6554  Sterimol/B3: 5.80626
  Sterimol/B4: 7.50359  Sterimol/L: 16.8541 
 
 Surface and Volume Properties
  Accessible surface: 629.017  Positive charged surface: 427.707  Negative charged surface: 201.31  Volume: 340
  Hydrophobic surface: 417.721  Hydrophilic surface: 211.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01187541
COMGENEX-ZINC06695835