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ENAMINE-ZINC05263270

 MMsINC code: MMs01604614
Type: Neutral
Formula: C19H16N4O3S
SMILES:   s1c2c(N=C(NC2=O)COC(=O)c2c(n(nc2C)-c2ccccc2)C)cc1
InChI:   InChI=1/C19H16N4O3S/c1-11-16(12(2)23(22-11)13-6-4-3-5-7-13)19(25)26-10-15-20-14-8-9-27-17(14)18(24)21-15/h3-9H,10H2,1-2H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.428 g/mol  logS: -4.95488  SlogP: 3.18104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122262  Sterimol/B1: 2.18081  Sterimol/B2: 2.60191  Sterimol/B3: 6.72734
  Sterimol/B4: 8.07211  Sterimol/L: 17.8198 
 
 Surface and Volume Properties
  Accessible surface: 644.935  Positive charged surface: 329.581  Negative charged surface: 315.354  Volume: 339.25
  Hydrophobic surface: 507.28  Hydrophilic surface: 137.655
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.