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ENAMINE-ZINC03197854

 MMsINC code: MMs01303357
Type: Neutral
Formula: C28H19N3O2S3
SMILES:   s1c2c(nc1C(=C(NS(=O)(=O)c1ccccc1)c1ccccc1)c1sc3c(n1)cccc3)cc
cc2
InChI:   InChI=1/C28H19N3O2S3/c32-36(33,20-13-5-2-6-14-20)31-26(19-11-3-1-4-12-19)25(27-29-21-15-7-9-17-23(21)34-27)28-30-22-16-8-10-18-24(22)35-28/h1-18,31H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.677 g/mol  logS: -8.14138  SlogP: 6.61839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139998  Sterimol/B1: 3.76579  Sterimol/B2: 5.46666  Sterimol/B3: 6.45912
  Sterimol/B4: 8.62153  Sterimol/L: 15.546 
 
 Surface and Volume Properties
  Accessible surface: 719.167  Positive charged surface: 384.672  Negative charged surface: 334.495  Volume: 457.375
  Hydrophobic surface: 619.432  Hydrophilic surface: 99.735
 
 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.