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ENAMINE-ZINC03578994

 MMsINC code: MMs01516706
Type: Neutral
Formula: C25H27ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)NC(CCc2ccccc2)C)c2ccccc2OC)cc1
InChI:   InChI=1/C25H27ClN2O4S/c1-19(12-13-20-8-4-3-5-9-20)27-25(29)18-28(23-10-6-7-11-24(23)32-2)33(30,31)22-16-14-21(26)15-17-22/h3-11,14-17,19H,12-13,18H2,1-2H3,(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.02 g/mol  logS: -6.43789  SlogP: 4.68137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147356  Sterimol/B1: 2.35715  Sterimol/B2: 3.8258  Sterimol/B3: 7.85937
  Sterimol/B4: 9.11543  Sterimol/L: 18.2242 
 
 Surface and Volume Properties
  Accessible surface: 723.307  Positive charged surface: 400.942  Negative charged surface: 322.365  Volume: 453.5
  Hydrophobic surface: 633.286  Hydrophilic surface: 90.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.