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CHEMDIV-ZINC00248421

 MMsINC code: MMs00846010
Type: Neutral
Formula: C14H21NO4S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C14H21NO4S/c1-9(2)7-12(14(16)17)15-20(18,19)13-8-10(3)5-6-11(13)4/h5-6,8-9,12,15H,7H2,1-4H3,(H,16,17)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=35.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.391 g/mol  logS: -3.41251  SlogP: 2.08104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153869  Sterimol/B1: 2.10078  Sterimol/B2: 4.40688  Sterimol/B3: 4.98031
  Sterimol/B4: 7.31953  Sterimol/L: 13.8688 
 
 Surface and Volume Properties
  Accessible surface: 508.353  Positive charged surface: 311.937  Negative charged surface: 196.416  Volume: 278.5
  Hydrophobic surface: 349.523  Hydrophilic surface: 158.83
 
 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


MMs00846011
CHEMDIV-ZINC00248421