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ENAMINE-ZINC04206577

 MMsINC code: MMs01534317
Type: Neutral
Formula: C10H13N2S+
SMILES:   s1c2c(nc1C([NH2+]C)C)cccc2
InChI:   InChI=1/C10H12N2S/c1-7(11-2)10-12-8-5-3-4-6-9(8)13-10/h3-7,11H,1-2H3/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=26.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.294 g/mol  logS: -1.94513  SlogP: 1.646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948169  Sterimol/B1: 2.4213  Sterimol/B2: 2.93677  Sterimol/B3: 4.72642
  Sterimol/B4: 4.80012  Sterimol/L: 12.826 
 
 Surface and Volume Properties
  Accessible surface: 404.818  Positive charged surface: 269.424  Negative charged surface: 135.394  Volume: 194
  Hydrophobic surface: 312.653  Hydrophilic surface: 92.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01534318
ENAMINE-ZINC04206577