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ENAMINE-ZINC03357954

 MMsINC code: MMs01394034
Type: Neutral
Formula: C23H16N2O2S
SMILES:   s1cccc1-c1nn(cc1\C=C/1\COc2c(cccc2)C\1=O)-c1ccccc1
InChI:   InChI=1/C23H16N2O2S/c26-23-17(15-27-20-10-5-4-9-19(20)23)13-16-14-25(18-7-2-1-3-8-18)24-22(16)21-11-6-12-28-21/h1-14H,15H2/b17-13-

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Potential Energy
Epot(MMFF94)=121.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.459 g/mol  logS: -6.34396  SlogP: 5.2595  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104574  Sterimol/B1: 2.43105  Sterimol/B2: 3.74597  Sterimol/B3: 4.24759
  Sterimol/B4: 12.3259  Sterimol/L: 15.4835 
 
 Surface and Volume Properties
  Accessible surface: 638.697  Positive charged surface: 327.786  Negative charged surface: 310.911  Volume: 357.25
  Hydrophobic surface: 577.543  Hydrophilic surface: 61.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.