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PUBCHEM-ZINC02008359

 MMsINC code: MMs02847662
Type: Neutral
Formula: C10H14O3S
SMILES:   S(Cc1occc1)C(OC(C)(C)C)=O
InChI:   InChI=1/C10H14O3S/c1-10(2,3)13-9(11)14-7-8-5-4-6-12-8/h4-6H,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -3.54765  SlogP: 3.7143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614013  Sterimol/B1: 2.26774  Sterimol/B2: 2.36157  Sterimol/B3: 4.01309
  Sterimol/B4: 4.88603  Sterimol/L: 14.4608 
 
 Surface and Volume Properties
  Accessible surface: 440.771  Positive charged surface: 239.039  Negative charged surface: 201.731  Volume: 206.75
  Hydrophobic surface: 307.686  Hydrophilic surface: 133.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.