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ASINEX-ZINC03683864

 MMsINC code: MMs00289938
Type: Neutral
Formula: C14H19NO3S
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)

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Potential Energy
Epot(MMFF94)=52.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -3.22286  SlogP: 3.30964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628181  Sterimol/B1: 2.61153  Sterimol/B2: 3.55128  Sterimol/B3: 3.69241
  Sterimol/B4: 6.92748  Sterimol/L: 14.3331 
 
 Surface and Volume Properties
  Accessible surface: 505.194  Positive charged surface: 328.754  Negative charged surface: 176.44  Volume: 265.25
  Hydrophobic surface: 348.623  Hydrophilic surface: 156.571
 
 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


MMs00289939
ASINEX-ZINC03683864