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ASINEX-ZINC03683864

 MMsINC code: MMs00289939
Type: Ionized
Formula: C14H18NO3S-
SMILES:   s1c2c(CCCC2)c(C(=O)[O-])c1NC(=O)C(C)(C)C
InChI:   InChI=1/C14H19NO3S/c1-14(2,3)13(18)15-11-10(12(16)17)8-6-4-5-7-9(8)19-11/h4-7H2,1-3H3,(H,15,18)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=25.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -3.48331  SlogP: 1.97494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555881  Sterimol/B1: 2.77189  Sterimol/B2: 3.61197  Sterimol/B3: 3.68856
  Sterimol/B4: 6.41034  Sterimol/L: 14.5153 
 
 Surface and Volume Properties
  Accessible surface: 492.399  Positive charged surface: 322.507  Negative charged surface: 169.892  Volume: 264.375
  Hydrophobic surface: 350.966  Hydrophilic surface: 141.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00289938
ASINEX-ZINC03683864