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CHEMBRIDGE-ZINC01135537

MMsINC code: MMs00668416

Type: Neutral
Formula: C24H20N2O2S
SMILES:   S=C1NC(C(C(=O)c2ccccc2)=C(N1)c1ccccc1)c1ccccc1OC
InChI:   InChI=1/C24H20N2O2S/c1-28-19-15-9-8-14-18(19)22-20(23(27)17-12-6-3-7-13-17)21(25-24(29)26-22)16-10-4-2-5-11-16/h2-15,22H,1H3,(H2,25,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.8558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.502 g/mol  logS: -7.2362  SlogP: 4.6037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.310984  Sterimol/B1: 2.50575  Sterimol/B2: 4.97411  Sterimol/B3: 6.89114
  Sterimol/B4: 8.95676  Sterimol/L: 13.539 
 
 Surface and Volume Properties
  Accessible surface: 602.71  Positive charged surface: 359.069  Negative charged surface: 243.641  Volume: 383.75
  Hydrophobic surface: 478.005  Hydrophilic surface: 124.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.