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ENAMINE-ZINC03517018

 MMsINC code: MMs01486694
Type: Neutral
Formula: C19H16N4O2S
SMILES:   s1c2c(nc1NC(=O)C1=NN(CCC)C(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C19H16N4O2S/c1-2-11-23-18(25)13-8-4-3-7-12(13)16(22-23)17(24)21-19-20-14-9-5-6-10-15(14)26-19/h3-10H,2,11H2,1H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.429 g/mol  logS: -5.89772  SlogP: 3.5049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146052  Sterimol/B1: 2.0469  Sterimol/B2: 2.45015  Sterimol/B3: 3.18456
  Sterimol/B4: 10.8568  Sterimol/L: 16.5618 
 
 Surface and Volume Properties
  Accessible surface: 607.387  Positive charged surface: 354.253  Negative charged surface: 253.133  Volume: 330.125
  Hydrophobic surface: 472.188  Hydrophilic surface: 135.199
 
 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.