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OTAVA-ZINC05376431

 MMsINC code: MMs02595836
Type: Neutral
Formula: C21H16N2O2S
SMILES:   S\1\C(=C/c2ccc(OC)cc2)\C(=O)N/C/1=N\c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H16N2O2S/c1-25-18-10-6-14(7-11-18)12-19-20(24)23-21(26-19)22-17-9-8-15-4-2-3-5-16(15)13-17/h2-13H,1H3,(H,22,23,24)/b19-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -6.93755  SlogP: 4.74  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505078  Sterimol/B1: 2.50781  Sterimol/B2: 2.69746  Sterimol/B3: 4.22501
  Sterimol/B4: 10.8228  Sterimol/L: 15.9457 
 
 Surface and Volume Properties
  Accessible surface: 614.882  Positive charged surface: 355.094  Negative charged surface: 249.246  Volume: 335.875
  Hydrophobic surface: 494.302  Hydrophilic surface: 120.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.