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ENAMINE-ZINC03195783

 MMsINC code: MMs01302855
Type: Neutral
Formula: C12H15N2S2+
SMILES:   S(C(=S)n1c2c([nH+]c1CCC)cccc2)C
InChI:   InChI=1/C12H14N2S2/c1-3-6-11-13-9-7-4-5-8-10(9)14(11)12(15)16-2/h4-5,7-8H,3,6H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=31.7085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.398 g/mol  logS: -5.07191  SlogP: 2.90387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634214  Sterimol/B1: 2.71191  Sterimol/B2: 4.4658  Sterimol/B3: 4.93856
  Sterimol/B4: 6.3278  Sterimol/L: 12.7173 
 
 Surface and Volume Properties
  Accessible surface: 465.649  Positive charged surface: 262.252  Negative charged surface: 203.397  Volume: 245.25
  Hydrophobic surface: 321.834  Hydrophilic surface: 143.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01302856
ENAMINE-ZINC03195783