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APOLLO-ZINC00066623

 MMsINC code: MMs00042305
Type: Ionized
Formula: C11H17N2O2S+
SMILES:   s1c2c(CC[NH+](C2)C)c(C(OCC)=O)c1N
InChI:   InChI=1/C11H16N2O2S/c1-3-15-11(14)9-7-4-5-13(2)6-8(7)16-10(9)12/h3-6,12H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.335 g/mol  logS: -1.96356  SlogP: 0.34417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045029  Sterimol/B1: 2.22131  Sterimol/B2: 2.6677  Sterimol/B3: 3.54628
  Sterimol/B4: 6.15754  Sterimol/L: 14.0781 
 
 Surface and Volume Properties
  Accessible surface: 459.134  Positive charged surface: 354.419  Negative charged surface: 104.715  Volume: 230.75
  Hydrophobic surface: 316.245  Hydrophilic surface: 142.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00042304
APOLLO-ZINC00066623