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NCID-ZINC05662772

 MMsINC code: MMs02483767
Type: Tautomer
Formula: C24H23NO2S
SMILES:   S(N\C(=C\C(OC)=O)\C)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H23NO2S/c1-19(18-23(26)27-2)25-28-24(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,25H,1-2H3/b19-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.519 g/mol  logS: -6.57031  SlogP: 5.6046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31363  Sterimol/B1: 3.61821  Sterimol/B2: 5.52513  Sterimol/B3: 6.69467
  Sterimol/B4: 8.15186  Sterimol/L: 15.559 
 
 Surface and Volume Properties
  Accessible surface: 657.753  Positive charged surface: 396.247  Negative charged surface: 261.505  Volume: 384.625
  Hydrophobic surface: 614.117  Hydrophilic surface: 43.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02483766
NCID-ZINC05662772