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ASINEX-ZINC00297003

 MMsINC code: MMs00112433
Type: Neutral
Formula: C12H15N2O2S+
SMILES:   s1c2c([n+](CCO)c1C)cc(NC(=O)C)cc2
InChI:   InChI=1/C12H14N2O2S/c1-8(16)13-10-3-4-12-11(7-10)14(5-6-15)9(2)17-12/h3-4,7,15H,5-6H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=59.9748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.33 g/mol  logS: -1.93881  SlogP: 1.71432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452317  Sterimol/B1: 2.68625  Sterimol/B2: 2.87667  Sterimol/B3: 4.08867
  Sterimol/B4: 6.10759  Sterimol/L: 13.8323 
 
 Surface and Volume Properties
  Accessible surface: 460.212  Positive charged surface: 286.305  Negative charged surface: 173.907  Volume: 234
  Hydrophobic surface: 343.446  Hydrophilic surface: 116.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00112434
ASINEX-ZINC00297003