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ENAMINE-ZINC04206956

 MMsINC code: MMs01534593
Type: Neutral
Formula: C9H11N2S+
SMILES:   s1c2c(nc1C[NH2+]C)cccc2
InChI:   InChI=1/C9H10N2S/c1-10-6-9-11-7-4-2-3-5-8(7)12-9/h2-5,10H,6H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=19.3033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.267 g/mol  logS: -1.61792  SlogP: 1.2559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196757  Sterimol/B1: 2.38661  Sterimol/B2: 2.38733  Sterimol/B3: 3.57531
  Sterimol/B4: 4.56372  Sterimol/L: 12.8966 
 
 Surface and Volume Properties
  Accessible surface: 386.847  Positive charged surface: 262.566  Negative charged surface: 124.282  Volume: 175.75
  Hydrophobic surface: 308.583  Hydrophilic surface: 78.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01534594
ENAMINE-ZINC04206956