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ENAMINE-ZINC03372575

 MMsINC code: MMs01402670
Type: Neutral
Formula: C23H16N4O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)C1=NN(C(=O)c2c1cccc2)c1ccccc1)C
InChI:   InChI=1/C23H16N4O2S/c1-14-11-12-18-19(13-14)30-23(24-18)25-21(28)20-16-9-5-6-10-17(16)22(29)27(26-20)15-7-3-2-4-8-15/h2-13H,1H3,(H,24,25,28)

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Potential Energy
Epot(MMFF94)=131.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.473 g/mol  logS: -7.66652  SlogP: 4.60792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144011  Sterimol/B1: 2.98066  Sterimol/B2: 3.19176  Sterimol/B3: 5.29037
  Sterimol/B4: 8.07301  Sterimol/L: 18.3998 
 
 Surface and Volume Properties
  Accessible surface: 670.875  Positive charged surface: 358.399  Negative charged surface: 312.476  Volume: 373.875
  Hydrophobic surface: 569.264  Hydrophilic surface: 101.611
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.