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ENAMINE-ZINC05429984

 MMsINC code: MMs01612384
Type: Neutral
Formula: C20H19N5OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nncn1-c1ccccc1C)c(cc(c2)C)C
InChI:   InChI=1/C20H19N5OS2/c1-12-8-14(3)18-16(9-12)28-19(23-18)22-17(26)10-27-20-24-21-11-25(20)15-7-5-4-6-13(15)2/h4-9,11H,10H2,1-3H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=102.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.538 g/mol  logS: -7.40253  SlogP: 4.53306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299839  Sterimol/B1: 2.3573  Sterimol/B2: 4.51197  Sterimol/B3: 5.72541
  Sterimol/B4: 5.81734  Sterimol/L: 19.3232 
 
 Surface and Volume Properties
  Accessible surface: 686.388  Positive charged surface: 394.221  Negative charged surface: 292.167  Volume: 372.875
  Hydrophobic surface: 546.409  Hydrophilic surface: 139.979
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.