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NCID-ZINC05368702

 MMsINC code: MMs02455009
Type: Neutral
Formula: C17H12O2S
SMILES:   S1C(=C\C(=C/c2ccccc2O)\C1=O)c1ccccc1
InChI:   InChI=1/C17H12O2S/c18-15-9-5-4-8-13(15)10-14-11-16(20-17(14)19)12-6-2-1-3-7-12/h1-11,18H/b14-10-

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Potential Energy
Epot(MMFF94)=89.3387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.347 g/mol  logS: -4.78349  SlogP: 4.0901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209098  Sterimol/B1: 2.7921  Sterimol/B2: 2.96884  Sterimol/B3: 4.1127
  Sterimol/B4: 4.29594  Sterimol/L: 16.5601 
 
 Surface and Volume Properties
  Accessible surface: 505.801  Positive charged surface: 249.221  Negative charged surface: 256.58  Volume: 263.875
  Hydrophobic surface: 392.432  Hydrophilic surface: 113.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.