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CHEMBRIDGE-ZINC00956237

 MMsINC code: MMs00648568
Type: Neutral
Formula: C18H17N5OS
SMILES:   s1ccc(C)c1C1n2ncnc2NC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C18H17N5OS/c1-11-8-9-25-16(11)15-14(12(2)21-18-19-10-20-23(15)18)17(24)22-13-6-4-3-5-7-13/h3-10,15H,1-2H3,(H,22,24)(H,19,20,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=80.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.434 g/mol  logS: -4.74422  SlogP: 3.67112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144098  Sterimol/B1: 2.0088  Sterimol/B2: 3.1728  Sterimol/B3: 6.01561
  Sterimol/B4: 7.98852  Sterimol/L: 15.8654 
 
 Surface and Volume Properties
  Accessible surface: 566.424  Positive charged surface: 321.442  Negative charged surface: 244.982  Volume: 323.875
  Hydrophobic surface: 435.936  Hydrophilic surface: 130.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.