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ENAMINE-ZINC06865338

 MMsINC code: MMs01707681
Type: Neutral
Formula: C16H14N2O2S2
SMILES:   s1c(CC(O)=O)c(nc1NCc1ccccc1)-c1sccc1
InChI:   InChI=1/C16H14N2O2S2/c19-14(20)9-13-15(12-7-4-8-21-12)18-16(22-13)17-10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=43.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -4.62213  SlogP: 4.37717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058426  Sterimol/B1: 3.49493  Sterimol/B2: 3.51083  Sterimol/B3: 4.49094
  Sterimol/B4: 5.84615  Sterimol/L: 16.3311 
 
 Surface and Volume Properties
  Accessible surface: 570.765  Positive charged surface: 301.234  Negative charged surface: 269.531  Volume: 296.75
  Hydrophobic surface: 446.906  Hydrophilic surface: 123.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01707682
ENAMINE-ZINC06865338