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NCID-ZINC05575300

 MMsINC code: MMs02477412
Type: Ionized
Formula: C14H24NO2S-
SMILES:   S1CC(NC1CCC(CCC=C(C)C)C)C(=O)[O-]
InChI:   InChI=1/C14H25NO2S/c1-10(2)5-4-6-11(3)7-8-13-15-12(9-18-13)14(16)17/h5,11-13,15H,4,6-9H2,1-3H3,(H,16,17)/p-1/t11-,12+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=39.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.417 g/mol  logS: -4.56372  SlogP: 1.9301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560506  Sterimol/B1: 2.00391  Sterimol/B2: 3.26138  Sterimol/B3: 3.6156
  Sterimol/B4: 6.69349  Sterimol/L: 18.2449 
 
 Surface and Volume Properties
  Accessible surface: 555.969  Positive charged surface: 359.296  Negative charged surface: 196.674  Volume: 279.875
  Hydrophobic surface: 386.999  Hydrophilic surface: 168.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02477411
NCID-ZINC05575300