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CHEMDIV-ZINC06811584

 MMsINC code: MMs01039287
Type: Neutral
Formula: C23H23N5OS
SMILES:   s1cccc1CNc1nc(nn1C(=O)c1ccc(cc1)C(C)(C)C)-c1cccnc1
InChI:   InChI=1/C23H23N5OS/c1-23(2,3)18-10-8-16(9-11-18)21(29)28-22(25-15-19-7-5-13-30-19)26-20(27-28)17-6-4-12-24-14-17/h4-14H,15H2,1-3H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=128.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.537 g/mol  logS: -7.45247  SlogP: 5.2661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331161  Sterimol/B1: 2.64802  Sterimol/B2: 4.2182  Sterimol/B3: 4.83849
  Sterimol/B4: 10.8435  Sterimol/L: 17.5282 
 
 Surface and Volume Properties
  Accessible surface: 717.672  Positive charged surface: 428.41  Negative charged surface: 289.261  Volume: 401
  Hydrophobic surface: 571.07  Hydrophilic surface: 146.602
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.