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ENAMINE-ZINC03319136

 MMsINC code: MMs01369065
Type: Neutral
Formula: C8H5ClN2O2S
SMILES:   Clc1nc2SC=Cn2c1\C=C\C(O)=O
InChI:   InChI=1/C8H5ClN2O2S/c9-7-5(1-2-6(12)13)11-3-4-14-8(11)10-7/h1-4H,(H,12,13)/b2-1+

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Potential Energy
Epot(MMFF94)=40.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.659 g/mol  logS: -2.77239  SlogP: 2.1682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355819  Sterimol/B1: 2.3989  Sterimol/B2: 2.52437  Sterimol/B3: 2.75003
  Sterimol/B4: 6.30543  Sterimol/L: 12.5559 
 
 Surface and Volume Properties
  Accessible surface: 388.944  Positive charged surface: 137.521  Negative charged surface: 251.424  Volume: 178.625
  Hydrophobic surface: 243.369  Hydrophilic surface: 145.575
 
 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


MMs01369066
ENAMINE-ZINC03319136