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ENAMINE-ZINC01143662

 MMsINC code: MMs01238555
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C21H25ClN2O4S/c22-20-9-5-4-6-16(20)14-23-21(25)15-28-18-10-12-19(13-11-18)29(26,27)24-17-7-2-1-3-8-17/h4-6,9-13,17,24H,1-3,7-8,14-15H2,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.41914  SlogP: 3.9126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487561  Sterimol/B1: 2.92474  Sterimol/B2: 4.65362  Sterimol/B3: 5.38507
  Sterimol/B4: 6.25528  Sterimol/L: 18.9574 
 
 Surface and Volume Properties
  Accessible surface: 721.508  Positive charged surface: 413.816  Negative charged surface: 307.692  Volume: 395.625
  Hydrophobic surface: 585.333  Hydrophilic surface: 136.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.