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ENAMINE-ZINC06654624

 MMsINC code: MMs01694469
Type: Neutral
Formula: C20H19N5OS
SMILES:   s1cc(nc1NC(=O)c1n(cnc1)-c1ccccc1)-c1cc(n(C)c1C)C
InChI:   InChI=1/C20H19N5OS/c1-13-9-16(14(2)24(13)3)17-11-27-20(22-17)23-19(26)18-10-21-12-25(18)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.472 g/mol  logS: -4.66044  SlogP: 4.56264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193846  Sterimol/B1: 3.04449  Sterimol/B2: 3.16418  Sterimol/B3: 3.50301
  Sterimol/B4: 7.0921  Sterimol/L: 18.277 
 
 Surface and Volume Properties
  Accessible surface: 640.828  Positive charged surface: 402.086  Negative charged surface: 233.557  Volume: 357.25
  Hydrophobic surface: 554.635  Hydrophilic surface: 86.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.