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PHARMEK-ZINC02586906

 MMsINC code: MMs02624246
Type: Neutral
Formula: C23H20N4O2S
SMILES:   S=C1NN=C(N1\N=C\c1cc(OCc2ccccc2)ccc1)c1ccc(OC)cc1
InChI:   InChI=1/C23H20N4O2S/c1-28-20-12-10-19(11-13-20)22-25-26-23(30)27(22)24-15-18-8-5-9-21(14-18)29-16-17-6-3-2-4-7-17/h2-15H,16H2,1H3,(H,26,30)/b24-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -6.93827  SlogP: 4.4264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197147  Sterimol/B1: 2.3466  Sterimol/B2: 3.68205  Sterimol/B3: 3.70991
  Sterimol/B4: 10.504  Sterimol/L: 20.9897 
 
 Surface and Volume Properties
  Accessible surface: 713.2  Positive charged surface: 397  Negative charged surface: 316.199  Volume: 391.75
  Hydrophobic surface: 542.719  Hydrophilic surface: 170.481
 
 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.