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NCID-ZINC01676407

 MMsINC code: MMs02311606
Type: Ionized
Formula: C10H6ClO3S-
SMILES:   Clc1c2c(cccc2)c(S(=O)(=O)[O-])cc1
InChI:   InChI=1/C10H7ClO3S/c11-9-5-6-10(15(12,13)14)8-4-2-1-3-7(8)9/h1-6H,(H,12,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.674 g/mol  logS: -4.11864  SlogP: 2.3973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307165  Sterimol/B1: 2.49744  Sterimol/B2: 3.04874  Sterimol/B3: 3.04923
  Sterimol/B4: 7.31557  Sterimol/L: 11.0652 
 
 Surface and Volume Properties
  Accessible surface: 383.026  Positive charged surface: 110.313  Negative charged surface: 262.606  Volume: 191.375
  Hydrophobic surface: 277.862  Hydrophilic surface: 105.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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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Parent related molecule:


MMs02311605
NCID-ZINC01676407