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PUBCHEM-ZINC06067089

 MMsINC code: MMs03519999
Type: Ionized
Formula: C13H20NO2S-
SMILES:   S1CC(NC12CC1(C(C1)C2C)C(C)C)C(=O)[O-]
InChI:   InChI=1/C13H21NO2S/c1-7(2)12-4-9(12)8(3)13(6-12)14-10(5-17-13)11(15)16/h7-10,14H,4-6H2,1-3H3,(H,15,16)/p-1/t8-,9+,10+,12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=72.6147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.374 g/mol  logS: -3.92698  SlogP: 0.8397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213746  Sterimol/B1: 2.12409  Sterimol/B2: 3.27064  Sterimol/B3: 4.22667
  Sterimol/B4: 7.31178  Sterimol/L: 11.7648 
 
 Surface and Volume Properties
  Accessible surface: 453.637  Positive charged surface: 290.406  Negative charged surface: 163.231  Volume: 251.75
  Hydrophobic surface: 273.723  Hydrophilic surface: 179.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03519998
PUBCHEM-ZINC06067089