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PUBCHEM-ZINC02065547

 MMsINC code: MMs02868352
Type: Neutral
Formula: C12H17ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)NCC(=O)NCC(C)C)cc1
InChI:   InChI=1/C12H17ClN2O3S/c1-9(2)7-14-12(16)8-15-19(17,18)11-5-3-10(13)4-6-11/h3-6,9,15H,7-8H2,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.798 g/mol  logS: -2.86047  SlogP: 1.3905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750145  Sterimol/B1: 3.06694  Sterimol/B2: 4.04666  Sterimol/B3: 4.70844
  Sterimol/B4: 5.72483  Sterimol/L: 15.9912 
 
 Surface and Volume Properties
  Accessible surface: 538.862  Positive charged surface: 282.47  Negative charged surface: 256.392  Volume: 267
  Hydrophobic surface: 366.34  Hydrophilic surface: 172.522
 
 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.