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CHEMDIV-ZINC02862011

 MMsINC code: MMs00888424
Type: Neutral
Formula: C12H15NO5S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1cc(OC)ccc1
InChI:   InChI=1/C12H15NO5S/c1-18-9-4-2-5-10(8-9)19(16,17)13-7-3-6-11(13)12(14)15/h2,4-5,8,11H,3,6-7H2,1H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=48.9478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -1.89704  SlogP: 0.9329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113565  Sterimol/B1: 3.47031  Sterimol/B2: 3.64059  Sterimol/B3: 4.74443
  Sterimol/B4: 5.11233  Sterimol/L: 13.8618 
 
 Surface and Volume Properties
  Accessible surface: 478.098  Positive charged surface: 307.516  Negative charged surface: 170.582  Volume: 245
  Hydrophobic surface: 339.047  Hydrophilic surface: 139.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00888425
CHEMDIV-ZINC02862011