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IBS-ZINC01641018

 MMsINC code: MMs01771620
Type: Neutral
Formula: C10H8N2O2S
SMILES:   S=C1NC(=O)/C(/N1)=C/c1ccccc1O
InChI:   InChI=1/C10H8N2O2S/c13-8-4-2-1-3-6(8)5-7-9(14)12-10(15)11-7/h1-5,13H,(H2,11,12,14,15)/b7-5-

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Potential Energy
Epot(MMFF94)=44.8709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.252 g/mol  logS: -3.35276  SlogP: 0.7374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325053  Sterimol/B1: 2.19088  Sterimol/B2: 3.13086  Sterimol/B3: 3.63375
  Sterimol/B4: 5.87111  Sterimol/L: 11.7962 
 
 Surface and Volume Properties
  Accessible surface: 406.632  Positive charged surface: 194.459  Negative charged surface: 212.173  Volume: 190.375
  Hydrophobic surface: 182.545  Hydrophilic surface: 224.087
 
 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: no related molecules available.