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PUBCHEM-ZINC06582503

 MMsINC code: MMs03808258
Type: Neutral
Formula: C17H12O3S
SMILES:   S(C=1C(OC(=CC=1O)c1ccccc1)=O)c1ccccc1
InChI:   InChI=1/C17H12O3S/c18-14-11-15(12-7-3-1-4-8-12)20-17(19)16(14)21-13-9-5-2-6-10-13/h1-11,18H

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Potential Energy
Epot(MMFF94)=94.0652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.346 g/mol  logS: -5.86822  SlogP: 4.1462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564505  Sterimol/B1: 2.95425  Sterimol/B2: 3.23884  Sterimol/B3: 4.10091
  Sterimol/B4: 5.92888  Sterimol/L: 16.3548 
 
 Surface and Volume Properties
  Accessible surface: 512.591  Positive charged surface: 254.143  Negative charged surface: 258.448  Volume: 271
  Hydrophobic surface: 398.627  Hydrophilic surface: 113.964
 
 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.