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KEYORGANICS-ZINC04014550

 MMsINC code: MMs02116218
Type: Neutral
Formula: C20H20N4O2S
SMILES:   S(CC#N)C1=Nc2c(cc(OC)c(OC)c2)C(=N)N1CCc1ccccc1
InChI:   InChI=1/C20H20N4O2S/c1-25-17-12-15-16(13-18(17)26-2)23-20(27-11-9-21)24(19(15)22)10-8-14-6-4-3-5-7-14/h3-7,12-13,22H,8,10-11H2,1-2H3/b22-19-

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Potential Energy
Epot(MMFF94)=82.6919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -5.64156  SlogP: 3.83172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277188  Sterimol/B1: 2.18617  Sterimol/B2: 2.91896  Sterimol/B3: 3.05621
  Sterimol/B4: 12.0353  Sterimol/L: 17.8933 
 
 Surface and Volume Properties
  Accessible surface: 653.906  Positive charged surface: 435.434  Negative charged surface: 218.472  Volume: 360.25
  Hydrophobic surface: 480.296  Hydrophilic surface: 173.61
 
 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.