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ENAMINE-ZINC03195778

 MMsINC code: MMs01302854
Type: Neutral
Formula: C25H19N5O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cn(nc2-c2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C25H19N5O3S2/c31-24(27-19-11-13-21(14-12-19)35(32,33)29-25-26-15-16-34-25)22-17-30(20-9-5-2-6-10-20)28-23(22)18-7-3-1-4-8-18/h1-17H,(H,26,29)(H,27,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.591 g/mol  logS: -7.03717  SlogP: 5.0489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961964  Sterimol/B1: 2.54133  Sterimol/B2: 4.588  Sterimol/B3: 5.6155
  Sterimol/B4: 11.826  Sterimol/L: 18.8327 
 
 Surface and Volume Properties
  Accessible surface: 768.458  Positive charged surface: 388.446  Negative charged surface: 380.012  Volume: 435.625
  Hydrophobic surface: 604.76  Hydrophilic surface: 163.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.