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ENAMINE-ZINC03374957

 MMsINC code: MMs01403801
Type: Neutral
Formula: C15H23NO4S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C15H23NO4S/c1-8(2)13(15(17)18)16-21(19,20)14-11(5)9(3)7-10(4)12(14)6/h7-8,13,16H,1-6H3,(H,17,18)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=91.8191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.418 g/mol  logS: -3.21823  SlogP: 2.30778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178643  Sterimol/B1: 1.969  Sterimol/B2: 4.41489  Sterimol/B3: 4.55027
  Sterimol/B4: 7.64557  Sterimol/L: 13.4057 
 
 Surface and Volume Properties
  Accessible surface: 515.336  Positive charged surface: 300.756  Negative charged surface: 214.58  Volume: 294.625
  Hydrophobic surface: 353.599  Hydrophilic surface: 161.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01403802
ENAMINE-ZINC03374957