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CHEMDIV-ZINC00050022

 MMsINC code: MMs00829968
Type: Neutral
Formula: C9H6ClNO3S
SMILES:   Clc1cc2OC(=S)N(c2cc1)C(OC)=O
InChI:   InChI=1/C9H6ClNO3S/c1-13-8(12)11-6-3-2-5(10)4-7(6)14-9(11)15/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.67 g/mol  logS: -4.50807  SlogP: 2.5901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00904154  Sterimol/B1: 2.37456  Sterimol/B2: 2.37583  Sterimol/B3: 3.43632
  Sterimol/B4: 5.72736  Sterimol/L: 13.7062 
 
 Surface and Volume Properties
  Accessible surface: 408.208  Positive charged surface: 192.518  Negative charged surface: 215.69  Volume: 194.375
  Hydrophobic surface: 284.963  Hydrophilic surface: 123.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.