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OTAVA-ZINC05410772

 MMsINC code: MMs02596365
Type: Neutral
Formula: C12H15NO3S
SMILES:   s1c2CC(CCc2c(C(O)=O)c1NC(=O)C)C
InChI:   InChI=1/C12H15NO3S/c1-6-3-4-8-9(5-6)17-11(13-7(2)14)10(8)12(15)16/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=43.6566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.322 g/mol  logS: -3.13277  SlogP: 2.52944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395947  Sterimol/B1: 2.97022  Sterimol/B2: 2.99838  Sterimol/B3: 3.0562
  Sterimol/B4: 6.28077  Sterimol/L: 14.0815 
 
 Surface and Volume Properties
  Accessible surface: 465.011  Positive charged surface: 293.841  Negative charged surface: 171.17  Volume: 231.375
  Hydrophobic surface: 311.041  Hydrophilic surface: 153.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02596366
OTAVA-ZINC05410772