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PUBCHEM-ZINC06031880

 MMsINC code: MMs03504527
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-/m1/s1

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Potential Energy
Epot(MMFF94)=71.6666 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: 0.256843  Sterimol/B1: 2.4409  Sterimol/B2: 2.80395  Sterimol/B3: 5.31634
  Sterimol/B4: 6.71554  Sterimol/L: 11.5392 
 
 Surface and Volume Properties
  Accessible surface: 446.382  Positive charged surface: 278.817  Negative charged surface: 167.564  Volume: 250.875
  Hydrophobic surface: 263.07  Hydrophilic surface: 183.312
 
 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:


MMs03504526
PUBCHEM-ZINC06031880