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ASINEX-ZINC01350902

 MMsINC code: MMs00242898
Type: Neutral
Formula: C27H32N2O6S2
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(S(=O)(=O)N(Cc2ccc(OC)cc2)c2cc(OC)c
cc2)cc1
InChI:   InChI=1/C27H32N2O6S2/c1-34-24-12-10-22(11-13-24)21-29(23-8-7-9-25(20-23)35-2)37(32,33)27-16-14-26(15-17-27)36(30,31)28-18-5-3-4-6-19-28/h7-17,20H,3-6,18-19,21H2,1-2H3

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Potential Energy
Epot(MMFF94)=112.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.693 g/mol  logS: -5.86044  SlogP: 4.9304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448738  Sterimol/B1: 2.2757  Sterimol/B2: 2.77091  Sterimol/B3: 5.04298
  Sterimol/B4: 11.5578  Sterimol/L: 21.1189 
 
 Surface and Volume Properties
  Accessible surface: 808.576  Positive charged surface: 540.763  Negative charged surface: 267.813  Volume: 494.375
  Hydrophobic surface: 697.511  Hydrophilic surface: 111.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.