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ASINEX-ZINC00811634

 MMsINC code: MMs00175602
Type: Neutral
Formula: C15H21NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C15H21NO4S/c1-9-8-10(2)12(4)14(11(9)3)21(19,20)16-7-5-6-13(16)15(17)18/h8,13H,5-7H2,1-4H3,(H,17,18)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=98.9884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.402 g/mol  logS: -3.11544  SlogP: 2.15798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189398  Sterimol/B1: 2.85387  Sterimol/B2: 3.26775  Sterimol/B3: 4.67785
  Sterimol/B4: 6.86063  Sterimol/L: 12.5533 
 
 Surface and Volume Properties
  Accessible surface: 486.69  Positive charged surface: 301.412  Negative charged surface: 185.279  Volume: 283.625
  Hydrophobic surface: 386.399  Hydrophilic surface: 100.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00175603
ASINEX-ZINC00811634