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ENAMINE-ZINC03441946

 MMsINC code: MMs01444707
Type: Neutral
Formula: C19H17N7O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(n2C)-c2ncccc2)cc1
InChI:   InChI=1/C19H17N7O3S3/c1-26-17(15-4-2-3-9-20-15)23-24-19(26)31-12-16(27)22-13-5-7-14(8-6-13)32(28,29)25-18-21-10-11-30-18/h2-11H,12H2,1H3,(H,21,25)(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.589 g/mol  logS: -6.02649  SlogP: 3.2244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143502  Sterimol/B1: 3.04533  Sterimol/B2: 3.30202  Sterimol/B3: 3.89285
  Sterimol/B4: 7.10205  Sterimol/L: 23.6206 
 
 Surface and Volume Properties
  Accessible surface: 729.988  Positive charged surface: 429.078  Negative charged surface: 300.91  Volume: 404.125
  Hydrophobic surface: 493.748  Hydrophilic surface: 236.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.