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IBS-ZINC04879689

 MMsINC code: MMs01904466
Type: Neutral
Formula: C23H20N2O2S
SMILES:   s1cccc1C1Oc2c(C3N1N=C(C3)c1ccc(OCC=C)cc1)cccc2
InChI:   InChI=1/C23H20N2O2S/c1-2-13-26-17-11-9-16(10-12-17)19-15-20-18-6-3-4-7-21(18)27-23(25(20)24-19)22-8-5-14-28-22/h2-12,14,20,23H,1,13,15H2/t20-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=125.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.491 g/mol  logS: -5.55722  SlogP: 5.7462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365901  Sterimol/B1: 3.42128  Sterimol/B2: 3.63392  Sterimol/B3: 6.13888
  Sterimol/B4: 7.32043  Sterimol/L: 18.4876 
 
 Surface and Volume Properties
  Accessible surface: 663.435  Positive charged surface: 371.619  Negative charged surface: 291.816  Volume: 371.625
  Hydrophobic surface: 575.539  Hydrophilic surface: 87.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.