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NANOSIN-ZINC04755905

 MMsINC code: MMs02212340
Type: Neutral
Formula: C16H11NO2S2
SMILES:   s1c(ccc1\C=N\c1ccc(cc1)C(O)=O)-c1ccsc1
InChI:   InChI=1/C16H11NO2S2/c18-16(19)11-1-3-13(4-2-11)17-9-14-5-6-15(21-14)12-7-8-20-10-12/h1-10H,(H,18,19)/b17-9+

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Potential Energy
Epot(MMFF94)=54.4252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -5.13462  SlogP: 4.9254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147222  Sterimol/B1: 2.097  Sterimol/B2: 2.77674  Sterimol/B3: 3.34029
  Sterimol/B4: 5.71234  Sterimol/L: 19.1726 
 
 Surface and Volume Properties
  Accessible surface: 550.801  Positive charged surface: 239.618  Negative charged surface: 311.183  Volume: 278.375
  Hydrophobic surface: 437.585  Hydrophilic surface: 113.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02212341
NANOSIN-ZINC04755905