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COMGENEX-ZINC06766277

 MMsINC code: MMs01201760
Type: Neutral
Formula: C16H19N3O2S
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)

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Potential Energy
Epot(MMFF94)=72.8183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -4.36071  SlogP: 3.41634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617664  Sterimol/B1: 3.52128  Sterimol/B2: 3.72069  Sterimol/B3: 3.75864
  Sterimol/B4: 5.88771  Sterimol/L: 17.1703 
 
 Surface and Volume Properties
  Accessible surface: 581.39  Positive charged surface: 393.99  Negative charged surface: 187.4  Volume: 306.25
  Hydrophobic surface: 434.886  Hydrophilic surface: 146.504
 
 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


MMs01201761
COMGENEX-ZINC06766277