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CHEMBRIDGE-ZINC04195544

 MMsINC code: MMs00765637
Type: Neutral
Formula: C19H16N4OS
SMILES:   s1cccc1C1CC(=O)C2=C(Nc3n(ncn3)C2c2ccccc2)C1
InChI:   InChI=1/C19H16N4OS/c24-15-10-13(16-7-4-8-25-16)9-14-17(15)18(12-5-2-1-3-6-12)23-19(22-14)20-11-21-23/h1-8,11,13,18H,9-10H2,(H,20,21,22)/t13-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=68.1498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.43 g/mol  logS: -4.52792  SlogP: 3.8508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132769  Sterimol/B1: 2.34917  Sterimol/B2: 3.27672  Sterimol/B3: 5.05097
  Sterimol/B4: 8.44364  Sterimol/L: 14.77 
 
 Surface and Volume Properties
  Accessible surface: 566.157  Positive charged surface: 319.419  Negative charged surface: 246.738  Volume: 317.75
  Hydrophobic surface: 430.551  Hydrophilic surface: 135.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.