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ASINEX-ZINC00189061

 MMsINC code: MMs00088294
Type: Neutral
Formula: C9H6ClNO2S2
SMILES:   Clc1cc2nc(sc2cc1)SCC(O)=O
InChI:   InChI=1/C9H6ClNO2S2/c10-5-1-2-7-6(3-5)11-9(15-7)14-4-8(12)13/h1-3H,4H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=24.6435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.737 g/mol  logS: -4.42326  SlogP: 3.1264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00572967  Sterimol/B1: 2.37502  Sterimol/B2: 2.37509  Sterimol/B3: 3.09078
  Sterimol/B4: 4.77161  Sterimol/L: 15.5234 
 
 Surface and Volume Properties
  Accessible surface: 430.919  Positive charged surface: 174.869  Negative charged surface: 256.05  Volume: 202.25
  Hydrophobic surface: 256.405  Hydrophilic surface: 174.514
 
 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


MMs00088295
ASINEX-ZINC00189061