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IBS-ZINC00953562

 MMsINC code: MMs01759070
Type: Neutral
Formula: C18H20ClNO3S
SMILES:   Clc1ccccc1Oc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C18H20ClNO3S/c19-17-8-4-5-9-18(17)23-15-10-12-16(13-11-15)24(21,22)20-14-6-2-1-3-7-14/h4-5,8-14,20H,1-3,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.881 g/mol  logS: -5.211  SlogP: 4.7433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739762  Sterimol/B1: 2.7102  Sterimol/B2: 4.52528  Sterimol/B3: 4.8014
  Sterimol/B4: 6.02025  Sterimol/L: 17.0079 
 
 Surface and Volume Properties
  Accessible surface: 596.207  Positive charged surface: 329.198  Negative charged surface: 267.008  Volume: 329.5
  Hydrophobic surface: 520.643  Hydrophilic surface: 75.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.