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ENAMINE-ZINC06651295

 MMsINC code: MMs01692115
Type: Neutral
Formula: C20H18N4O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)C1=NN(C(C)C)C(=O)c2c1cccc2)C
InChI:   InChI=1/C20H18N4O2S/c1-11(2)24-19(26)14-7-5-4-6-13(14)17(23-24)18(25)22-20-21-15-9-8-12(3)10-16(15)27-20/h4-11H,1-3H3,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.456 g/mol  logS: -6.49708  SlogP: 3.81172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214806  Sterimol/B1: 3.62208  Sterimol/B2: 3.62554  Sterimol/B3: 5.03178
  Sterimol/B4: 6.96164  Sterimol/L: 17.5386 
 
 Surface and Volume Properties
  Accessible surface: 632.397  Positive charged surface: 358.089  Negative charged surface: 274.308  Volume: 349.875
  Hydrophobic surface: 496.12  Hydrophilic surface: 136.277
 
 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.