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PUBCHEM-ZINC01342175

 MMsINC code: MMs02798067
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1cc(N(C(=O)c2sc(cc2)C)CC(=O)NC2CCCCC2)c(OC)cc1
InChI:   InChI=1/C21H25ClN2O3S/c1-14-8-11-19(28-14)21(26)24(17-12-15(22)9-10-18(17)27-2)13-20(25)23-16-6-4-3-5-7-16/h8-12,16H,3-7,13H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -5.79732  SlogP: 4.81422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128276  Sterimol/B1: 3.45511  Sterimol/B2: 4.15499  Sterimol/B3: 5.58982
  Sterimol/B4: 6.59702  Sterimol/L: 17.2701 
 
 Surface and Volume Properties
  Accessible surface: 668.487  Positive charged surface: 439.363  Negative charged surface: 229.124  Volume: 387.5
  Hydrophobic surface: 614.794  Hydrophilic surface: 53.693
 
 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.