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ASINEX-ZINC00412497

 MMsINC code: MMs00129638
Type: Neutral
Formula: C17H15NO2S2
SMILES:   s1cccc1C(=O)CSc1nc2cc(OC)ccc2cc1C
InChI:   InChI=1/C17H15NO2S2/c1-11-8-12-5-6-13(20-2)9-14(12)18-17(11)22-10-15(19)16-4-3-7-21-16/h3-9H,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=72.7592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -5.42285  SlogP: 4.58832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00784355  Sterimol/B1: 2.07682  Sterimol/B2: 2.38136  Sterimol/B3: 2.5118
  Sterimol/B4: 10.0559  Sterimol/L: 16.2119 
 
 Surface and Volume Properties
  Accessible surface: 568.773  Positive charged surface: 311.885  Negative charged surface: 251.296  Volume: 301.25
  Hydrophobic surface: 483.287  Hydrophilic surface: 85.486
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.