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IBS-ZINC06704113

MMsINC code: MMs01966350

Type: Neutral
Formula: C13H17ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)C)cc1
InChI:   InChI=1/C13H17ClN2O3S/c1-15(2)13(17)12-4-3-9-16(12)20(18,19)11-7-5-10(14)6-8-11/h5-8,12H,3-4,9H2,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.1875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.809 g/mol  logS: -2.65169  SlogP: 1.5813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175186  Sterimol/B1: 2.46572  Sterimol/B2: 3.47773  Sterimol/B3: 4.47121
  Sterimol/B4: 7.7246  Sterimol/L: 13.7569 
 
 Surface and Volume Properties
  Accessible surface: 508.667  Positive charged surface: 307.552  Negative charged surface: 201.114  Volume: 275.625
  Hydrophobic surface: 447.585  Hydrophilic surface: 61.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.