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ENAMINE-ZINC03197014

 MMsINC code: MMs01303178
Type: Neutral
Formula: C26H19ClN2O2S3
SMILES:   Clc1ccc(Sc2c3n(C=CC=C3)c(\C(=N/S(=O)(=O)c3sccc3)\c3ccccc3)c2
C)cc1
InChI:   InChI=1/C26H19ClN2O2S3/c1-18-25(24(19-8-3-2-4-9-19)28-34(30,31)23-11-7-17-32-23)29-16-6-5-10-22(29)26(18)33-21-14-12-20(27)13-15-21/h2-17H,1H3/b28-24+

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Potential Energy
Epot(MMFF94)=112.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.101 g/mol  logS: -8.8483  SlogP: 7.38642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253357  Sterimol/B1: 2.62745  Sterimol/B2: 4.81494  Sterimol/B3: 8.00083
  Sterimol/B4: 8.00334  Sterimol/L: 15.7034 
 
 Surface and Volume Properties
  Accessible surface: 761.003  Positive charged surface: 310.743  Negative charged surface: 450.26  Volume: 456.625
  Hydrophobic surface: 717.68  Hydrophilic surface: 43.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.