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ENAMINE-ZINC03213109

 MMsINC code: MMs01308326
Type: Neutral
Formula: C23H21ClN2O4S2
SMILES:   Clc1cc(C(=O)c2ccccc2)c(NC(=O)C2CCN(S(=O)(=O)c3sccc3)CC2)cc1
InChI:   InChI=1/C23H21ClN2O4S2/c24-18-8-9-20(19(15-18)22(27)16-5-2-1-3-6-16)25-23(28)17-10-12-26(13-11-17)32(29,30)21-7-4-14-31-21/h1-9,14-15,17H,10-13H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.016 g/mol  logS: -6.37584  SlogP: 4.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220032  Sterimol/B1: 2.53938  Sterimol/B2: 4.5542  Sterimol/B3: 5.66001
  Sterimol/B4: 8.83703  Sterimol/L: 16.3675 
 
 Surface and Volume Properties
  Accessible surface: 670.594  Positive charged surface: 317.22  Negative charged surface: 353.373  Volume: 421
  Hydrophobic surface: 553.571  Hydrophilic surface: 117.023
 
 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: 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.