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ENAMINE-ZINC03215105

 MMsINC code: MMs01309307
Type: Neutral
Formula: C28H25ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC(c3ccccc3)c3ccccc3)cc2)c
c1
InChI:   InChI=1/C28H25ClN2O4S/c1-31(36(33,34)26-18-12-23(29)13-19-26)24-14-16-25(17-15-24)35-20-27(32)30-28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-19,28H,20H2,1H3,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.037 g/mol  logS: -7.61534  SlogP: 5.5452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781705  Sterimol/B1: 2.59366  Sterimol/B2: 3.5516  Sterimol/B3: 7.16189
  Sterimol/B4: 8.80166  Sterimol/L: 19.5987 
 
 Surface and Volume Properties
  Accessible surface: 823.97  Positive charged surface: 417.252  Negative charged surface: 406.719  Volume: 477.5
  Hydrophobic surface: 722.897  Hydrophilic surface: 101.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.