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PUBCHEM-ZINC06475130

 MMsINC code: MMs03755033
Type: Neutral
Formula: C16H17N3O2S2
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)/b18-13-

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Potential Energy
Epot(MMFF94)=50.6238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -4.27959  SlogP: 3.2477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673736  Sterimol/B1: 3.58974  Sterimol/B2: 3.70829  Sterimol/B3: 4.9937
  Sterimol/B4: 7.79417  Sterimol/L: 15.6218 
 
 Surface and Volume Properties
  Accessible surface: 616.842  Positive charged surface: 314.644  Negative charged surface: 302.197  Volume: 318.25
  Hydrophobic surface: 415.82  Hydrophilic surface: 201.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03755034
PUBCHEM-ZINC06475130