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ENAMINE-ZINC06790503

 MMsINC code: MMs01699620
Type: Neutral
Formula: C20H17N5OS
SMILES:   s1cc(nc1NC(=O)c1ccc(-n2nc(cc2C)C)cc1)-c1ncccc1
InChI:   InChI=1/C20H17N5OS/c1-13-11-14(2)25(24-13)16-8-6-15(7-9-16)19(26)23-20-22-18(12-27-20)17-5-3-4-10-21-17/h3-12H,1-2H3,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -4.71277  SlogP: 4.25994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128464  Sterimol/B1: 2.21944  Sterimol/B2: 2.40302  Sterimol/B3: 4.08486
  Sterimol/B4: 7.26905  Sterimol/L: 21.184 
 
 Surface and Volume Properties
  Accessible surface: 654.763  Positive charged surface: 369.378  Negative charged surface: 285.384  Volume: 349.125
  Hydrophobic surface: 561.751  Hydrophilic surface: 93.012
 
 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.