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ASINEX-ZINC00121527

 MMsINC code: MMs00078376
Type: Neutral
Formula: C11H13NO3S
SMILES:   s1c2c(CCCC2)c(C(O)=O)c1NC(=O)C
InChI:   InChI=1/C11H13NO3S/c1-6(13)12-10-9(11(14)15)7-4-2-3-5-8(7)16-10/h2-5H2,1H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=39.1753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.295 g/mol  logS: -2.61755  SlogP: 2.28344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472215  Sterimol/B1: 2.95759  Sterimol/B2: 2.99441  Sterimol/B3: 3.38253
  Sterimol/B4: 5.93855  Sterimol/L: 12.9168 
 
 Surface and Volume Properties
  Accessible surface: 435.493  Positive charged surface: 276.566  Negative charged surface: 158.926  Volume: 214.25
  Hydrophobic surface: 303.488  Hydrophilic surface: 132.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00078377
ASINEX-ZINC00121527