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ENAMINE-ZINC01782996

 MMsINC code: MMs01244250
Type: Neutral
Formula: C10H12O3S
SMILES:   S(Oc1cc(cc(c1)C)C)(=O)(=O)C=C
InChI:   InChI=1/C10H12O3S/c1-4-14(11,12)13-10-6-8(2)5-9(3)7-10/h4-7H,1H2,2-3H3

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Potential Energy
Epot(MMFF94)=53.1592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -2.86917  SlogP: 2.15554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594631  Sterimol/B1: 1.969  Sterimol/B2: 2.86749  Sterimol/B3: 2.9306
  Sterimol/B4: 6.93606  Sterimol/L: 12.0955 
 
 Surface and Volume Properties
  Accessible surface: 408.814  Positive charged surface: 206.235  Negative charged surface: 202.58  Volume: 196.125
  Hydrophobic surface: 296.628  Hydrophilic surface: 112.186
 
 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.