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ENAMINE-ZINC03326661

 MMsINC code: MMs01373690
Type: Neutral
Formula: C13H19NO4S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)c1c(C)c(cc(C)c1C)C
InChI:   InChI=1/C13H19NO4S/c1-7-6-8(2)10(4)12(9(7)3)19(17,18)14-11(5)13(15)16/h6,11,14H,1-5H3,(H,15,16)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=76.3275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.364 g/mol  logS: -2.81469  SlogP: 1.67168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225892  Sterimol/B1: 2.10135  Sterimol/B2: 3.41975  Sterimol/B3: 4.79521
  Sterimol/B4: 7.59723  Sterimol/L: 12.8263 
 
 Surface and Volume Properties
  Accessible surface: 469.462  Positive charged surface: 262.298  Negative charged surface: 207.164  Volume: 259.25
  Hydrophobic surface: 301.178  Hydrophilic surface: 168.284
 
 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


MMs01373691
ENAMINE-ZINC03326661