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PUBCHEM-ZINC00614839

 MMsINC code: MMs02713654
Type: Neutral
Formula: C15H21ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)CC)cc1
InChI:   InChI=1/C15H21ClN2O3S/c1-2-18(11-15(19)17-13-5-3-4-6-13)22(20,21)14-9-7-12(16)8-10-14/h7-10,13H,2-6,11H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.863 g/mol  logS: -3.48843  SlogP: 2.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073289  Sterimol/B1: 2.50067  Sterimol/B2: 2.53282  Sterimol/B3: 5.18596
  Sterimol/B4: 7.4489  Sterimol/L: 16.9907 
 
 Surface and Volume Properties
  Accessible surface: 573.911  Positive charged surface: 329.28  Negative charged surface: 244.631  Volume: 312
  Hydrophobic surface: 468.444  Hydrophilic surface: 105.467
 
 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.