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IBS-ZINC02442886

 MMsINC code: MMs01866136
Type: Ionized
Formula: C9H15N2O2S+
SMILES:   s1cc(nc1C[NH+](C)C)C(OCC)=O
InChI:   InChI=1/C9H14N2O2S/c1-4-13-9(12)7-6-14-8(10-7)5-11(2)3/h6H,4-5H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.297 g/mol  logS: -0.79525  SlogP: 0.2307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862343  Sterimol/B1: 1.969  Sterimol/B2: 3.22014  Sterimol/B3: 3.52693
  Sterimol/B4: 7.49334  Sterimol/L: 12.2253 
 
 Surface and Volume Properties
  Accessible surface: 453.084  Positive charged surface: 331.671  Negative charged surface: 121.413  Volume: 208.875
  Hydrophobic surface: 330.372  Hydrophilic surface: 122.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01866135
IBS-ZINC02442886