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IBS-ZINC02324175

 MMsINC code: MMs01832427
Type: Neutral
Formula: C10H10O2S
SMILES:   S(Cc1occc1)c1oc(cc1)C
InChI:   InChI=1/C10H10O2S/c1-8-4-5-10(12-8)13-7-9-3-2-6-11-9/h2-6H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.254 g/mol  logS: -4.14905  SlogP: 3.73972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489351  Sterimol/B1: 2.35268  Sterimol/B2: 3.02666  Sterimol/B3: 3.48303
  Sterimol/B4: 5.72849  Sterimol/L: 13.7554 
 
 Surface and Volume Properties
  Accessible surface: 418.845  Positive charged surface: 212.832  Negative charged surface: 206.013  Volume: 185.25
  Hydrophobic surface: 361.881  Hydrophilic surface: 56.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.