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ASINEX-ZINC01732768

 MMsINC code: MMs00255939
Type: Neutral
Formula: C11H15N2S+
SMILES:   S(CCCC)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C11H14N2S/c1-2-3-8-14-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3,(H,12,13)/p+1

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Potential Energy
Epot(MMFF94)=0.363497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.321 g/mol  logS: -4.44753  SlogP: 2.8742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484216  Sterimol/B1: 2.42441  Sterimol/B2: 4.01327  Sterimol/B3: 4.01889
  Sterimol/B4: 4.45218  Sterimol/L: 14.8685 
 
 Surface and Volume Properties
  Accessible surface: 454.953  Positive charged surface: 307.536  Negative charged surface: 147.417  Volume: 212.5
  Hydrophobic surface: 324.569  Hydrophilic surface: 130.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs00255940
ASINEX-ZINC01732768