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CHEMBRIDGE-ZINC01121001

 MMsINC code: MMs00664522
Type: Neutral
Formula: C24H18N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(N2C(=O)C(CC2=O)c2ccccc2)cc1)C
InChI:   InChI=1/C24H18N2O2S/c1-15-7-12-20-21(13-15)29-23(25-20)17-8-10-18(11-9-17)26-22(27)14-19(24(26)28)16-5-3-2-4-6-16/h2-13,19H,14H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=98.2076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.486 g/mol  logS: -7.44767  SlogP: 5.31882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355605  Sterimol/B1: 3.34774  Sterimol/B2: 3.73665  Sterimol/B3: 4.79617
  Sterimol/B4: 5.10651  Sterimol/L: 21.3693 
 
 Surface and Volume Properties
  Accessible surface: 673.49  Positive charged surface: 346.383  Negative charged surface: 327.107  Volume: 374.875
  Hydrophobic surface: 579.521  Hydrophilic surface: 93.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.