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ENAMINE-ZINC03428788

 MMsINC code: MMs01436225
Type: Neutral
Formula: C19H20N4O6S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C19H20N4O6S3/c1-29-15-4-8-16(9-5-15)31(25,26)21-11-10-18(24)22-14-2-6-17(7-3-14)32(27,28)23-19-20-12-13-30-19/h2-9,12-13,21H,10-11H2,1H3,(H,20,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=50.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.589 g/mol  logS: -4.2848  SlogP: 2.2596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035964  Sterimol/B1: 2.29196  Sterimol/B2: 3.01337  Sterimol/B3: 4.74364
  Sterimol/B4: 8.97641  Sterimol/L: 20.5888 
 
 Surface and Volume Properties
  Accessible surface: 744.021  Positive charged surface: 428.716  Negative charged surface: 315.305  Volume: 404.125
  Hydrophobic surface: 494.28  Hydrophilic surface: 249.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.