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ENAMINE-ZINC03503644

 MMsINC code: MMs01478206
Type: Neutral
Formula: C10H10N3S+
SMILES:   S(C(C#N)C)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C10H9N3S/c1-7(6-11)14-10-12-8-4-2-3-5-9(8)13-10/h2-5,7H,1H3,(H,12,13)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=6.12263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.277 g/mol  logS: -4.10791  SlogP: 1.98618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597954  Sterimol/B1: 2.4513  Sterimol/B2: 2.93337  Sterimol/B3: 4.38756
  Sterimol/B4: 5.03506  Sterimol/L: 13.6017 
 
 Surface and Volume Properties
  Accessible surface: 412.568  Positive charged surface: 233.093  Negative charged surface: 179.475  Volume: 194.875
  Hydrophobic surface: 221.128  Hydrophilic surface: 191.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs01478207
ENAMINE-ZINC03503644