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IBS-ZINC04657060

 MMsINC code: MMs01887915
Type: Neutral
Formula: C20H17N5OS
SMILES:   S1C=2N(N=C1c1cccnc1)C(=N)\C(=C/c1ccc(cc1)C(C)C)\C(=O)N=2
InChI:   InChI=1/C20H17N5OS/c1-12(2)14-7-5-13(6-8-14)10-16-17(21)25-20(23-18(16)26)27-19(24-25)15-4-3-9-22-11-15/h3-12,21H,1-2H3/b16-10+,21-17-

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Potential Energy
Epot(MMFF94)=110.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -6.36851  SlogP: 3.87247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400217  Sterimol/B1: 2.15501  Sterimol/B2: 2.97988  Sterimol/B3: 4.81495
  Sterimol/B4: 9.36307  Sterimol/L: 16.5205 
 
 Surface and Volume Properties
  Accessible surface: 628.841  Positive charged surface: 380.039  Negative charged surface: 248.802  Volume: 348.75
  Hydrophobic surface: 404.553  Hydrophilic surface: 224.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.