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ASINEX-ZINC00934060

 MMsINC code: MMs00226175
Type: Neutral
Formula: C25H27ClN2O4S2
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)CC)cc1)C1CC
1
InChI:   InChI=1/C25H27ClN2O4S2/c1-2-27(18-20-8-4-3-5-9-20)33(29,30)23-14-16-24(17-15-23)34(31,32)28(22-12-13-22)19-21-10-6-7-11-25(21)26/h3-11,14-17,22H,2,12-13,18-19H2,1H3

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Potential Energy
Epot(MMFF94)=109.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.086 g/mol  logS: -6.36168  SlogP: 5.4369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374113  Sterimol/B1: 2.50301  Sterimol/B2: 4.20101  Sterimol/B3: 4.37031
  Sterimol/B4: 7.88662  Sterimol/L: 22.2085 
 
 Surface and Volume Properties
  Accessible surface: 738.781  Positive charged surface: 383.889  Negative charged surface: 354.891  Volume: 461.875
  Hydrophobic surface: 591.702  Hydrophilic surface: 147.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.