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NCID-ZINC05341443

 MMsINC code: MMs02453748
Type: Neutral
Formula: C21H16O2S
SMILES:   S(C(=O)C1OC1(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H16O2S/c22-20(24-18-14-8-3-9-15-18)19-21(23-19,16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15,19H/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=73.7812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.423 g/mol  logS: -6.62087  SlogP: 4.9594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0863483  Sterimol/B1: 3.52884  Sterimol/B2: 3.67108  Sterimol/B3: 4.45922
  Sterimol/B4: 6.58727  Sterimol/L: 16.3511 
 
 Surface and Volume Properties
  Accessible surface: 561.906  Positive charged surface: 291.152  Negative charged surface: 270.754  Volume: 324.5
  Hydrophobic surface: 498.68  Hydrophilic surface: 63.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.