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CHEMBLOCK-ZINC00088266

 MMsINC code: MMs00495742
Type: Neutral
Formula: C12H15NO3S
SMILES:   s1cc(C2CC2)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C12H15NO3S/c1-3-16-12(15)10-9(8-4-5-8)6-17-11(10)13-7(2)14/h6,8H,3-5H2,1-2H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=55.0219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -3.35715  SlogP: 2.7606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864345  Sterimol/B1: 2.13102  Sterimol/B2: 2.48188  Sterimol/B3: 4.34844
  Sterimol/B4: 9.28059  Sterimol/L: 12.9596 
 
 Surface and Volume Properties
  Accessible surface: 490.41  Positive charged surface: 282.968  Negative charged surface: 207.443  Volume: 237.75
  Hydrophobic surface: 349.677  Hydrophilic surface: 140.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.