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ASINEX-ZINC00361236

 MMsINC code: MMs00124256
Type: Neutral
Formula: C15H16ClNO3S
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(cc2)C)c(C)c(C)c1O
InChI:   InChI=1/C15H16ClNO3S/c1-9-4-6-12(7-5-9)21(19,20)17-14-8-13(16)15(18)11(3)10(14)2/h4-8,17-18H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.816 g/mol  logS: -4.21392  SlogP: 3.77166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278383  Sterimol/B1: 2.47146  Sterimol/B2: 3.0519  Sterimol/B3: 6.30072
  Sterimol/B4: 7.2627  Sterimol/L: 13.0192 
 
 Surface and Volume Properties
  Accessible surface: 520.843  Positive charged surface: 257.86  Negative charged surface: 262.983  Volume: 285
  Hydrophobic surface: 407.402  Hydrophilic surface: 113.441
 
 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: no related molecules available.