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PUBCHEM-ZINC06475130

 MMsINC code: MMs03755034
Type: Ionized
Formula: C16H16N3O2S2-
SMILES:   s1cccc1/C(=N\NC(=S)NCc1ccccc1)/CCC(=O)[O-]
InChI:   InChI=1/C16H17N3O2S2/c20-15(21)9-8-13(14-7-4-10-23-14)18-19-16(22)17-11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,20,21)(H2,17,19,22)/p-1/b18-13-

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Potential Energy
Epot(MMFF94)=38.0724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.455 g/mol  logS: -4.54004  SlogP: 1.913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859338  Sterimol/B1: 3.43142  Sterimol/B2: 4.15434  Sterimol/B3: 4.96935
  Sterimol/B4: 7.80753  Sterimol/L: 15.3622 
 
 Surface and Volume Properties
  Accessible surface: 619.755  Positive charged surface: 292.956  Negative charged surface: 326.799  Volume: 317
  Hydrophobic surface: 424.019  Hydrophilic surface: 195.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03755033
PUBCHEM-ZINC06475130