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CHEMBRIDGE-ZINC04725612

 MMsINC code: MMs00780868
Type: Neutral
Formula: C19H18N4O3S
SMILES:   S(C)c1ncc(cn1)\C=C/1\C(=O)N(c2ccc(cc2)C(C)C)C(=O)NC\1=O
InChI:   InChI=1/C19H18N4O3S/c1-11(2)13-4-6-14(7-5-13)23-17(25)15(16(24)22-19(23)26)8-12-9-20-18(27-3)21-10-12/h4-11H,1-3H3,(H,22,24,26)/b15-8-

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Potential Energy
Epot(MMFF94)=75.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -6.55933  SlogP: 2.9883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868385  Sterimol/B1: 2.96877  Sterimol/B2: 4.50693  Sterimol/B3: 6.71448
  Sterimol/B4: 6.95817  Sterimol/L: 14.8333 
 
 Surface and Volume Properties
  Accessible surface: 627.708  Positive charged surface: 380.734  Negative charged surface: 246.974  Volume: 344.5
  Hydrophobic surface: 392.733  Hydrophilic surface: 234.975
 
 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.