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MAYBRIDGE-ZINC00092086

 MMsINC code: MMs02130445
Type: Neutral
Formula: C9H10ClNO4S
SMILES:   Clc1cc(NS(=O)(=O)C)c(cc1)C(OC)=O
InChI:   InChI=1/C9H10ClNO4S/c1-15-9(12)7-4-3-6(10)5-8(7)11-16(2,13)14/h3-5,11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.701 g/mol  logS: -2.33888  SlogP: 1.4981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120065  Sterimol/B1: 3.04317  Sterimol/B2: 3.10503  Sterimol/B3: 4.11917
  Sterimol/B4: 6.47519  Sterimol/L: 11.5798 
 
 Surface and Volume Properties
  Accessible surface: 434.017  Positive charged surface: 220.366  Negative charged surface: 213.651  Volume: 207
  Hydrophobic surface: 323.994  Hydrophilic surface: 110.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.