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NCID-ZINC04802592

 MMsINC code: MMs02407612
Type: Neutral
Formula: C17H14O3S
SMILES:   S(C(=O)\C=C/c1ccccc1)C(OCc1ccccc1)=O
InChI:   InChI=1/C17H14O3S/c18-16(12-11-14-7-3-1-4-8-14)21-17(19)20-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11-

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Potential Energy
Epot(MMFF94)=74.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.362 g/mol  logS: -5.47548  SlogP: 4.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499976  Sterimol/B1: 3.40994  Sterimol/B2: 3.72084  Sterimol/B3: 4.70236
  Sterimol/B4: 4.93013  Sterimol/L: 17.3274 
 
 Surface and Volume Properties
  Accessible surface: 556.874  Positive charged surface: 293.411  Negative charged surface: 263.464  Volume: 282.25
  Hydrophobic surface: 462.568  Hydrophilic surface: 94.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.