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CHEMSTAR-ZINC00495704

 MMsINC code: MMs01075410
Type: Neutral
Formula: C11H13N2S+
SMILES:   S(CC(C)=C)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C11H12N2S/c1-8(2)7-14-11-12-9-5-3-4-6-10(9)13-11/h3-6H,1,7H2,2H3,(H,12,13)/p+1

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Potential Energy
Epot(MMFF94)=5.53079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.305 g/mol  logS: -3.91651  SlogP: 2.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297214  Sterimol/B1: 2.56307  Sterimol/B2: 2.91558  Sterimol/B3: 3.49515
  Sterimol/B4: 5.09576  Sterimol/L: 13.933 
 
 Surface and Volume Properties
  Accessible surface: 439.561  Positive charged surface: 268.326  Negative charged surface: 171.235  Volume: 207.5
  Hydrophobic surface: 295.81  Hydrophilic surface: 143.751
 
 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


MMs01075411
CHEMSTAR-ZINC00495704