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COMGENEX-ZINC04571908

 MMsINC code: MMs01147358
Type: Ionized
Formula: C15H24NO3S-
SMILES:   S1CC(N(C(=O)C(C)(C)C)C1C1CCCCC1)C(=O)[O-]
InChI:   InChI=1/C15H25NO3S/c1-15(2,3)14(19)16-11(13(17)18)9-20-12(16)10-7-5-4-6-8-10/h10-12H,4-9H2,1-3H3,(H,17,18)/p-1/t11-,12-/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=56.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.427 g/mol  logS: -3.7219  SlogP: 1.6328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180209  Sterimol/B1: 2.15658  Sterimol/B2: 3.24102  Sterimol/B3: 4.32439
  Sterimol/B4: 7.96808  Sterimol/L: 12.4734 
 
 Surface and Volume Properties
  Accessible surface: 494.438  Positive charged surface: 318.403  Negative charged surface: 176.035  Volume: 292.875
  Hydrophobic surface: 340.74  Hydrophilic surface: 153.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01147357
COMGENEX-ZINC04571908