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NCID-ZINC05124571

 MMsINC code: MMs02443703
Type: Neutral
Formula: C9H15N2S+
SMILES:   s1cccc1/C(=N\[N+](C)(C)C)/C
InChI:   InChI=1/C9H15N2S/c1-8(10-11(2,3)4)9-6-5-7-12-9/h5-7H,1-4H3/q+1/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.299 g/mol  logS: -1.47802  SlogP: 2.1783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10978  Sterimol/B1: 2.04526  Sterimol/B2: 3.31795  Sterimol/B3: 3.54332
  Sterimol/B4: 5.70319  Sterimol/L: 11.7421 
 
 Surface and Volume Properties
  Accessible surface: 388.134  Positive charged surface: 260.339  Negative charged surface: 127.796  Volume: 187.125
  Hydrophobic surface: 332.998  Hydrophilic surface: 55.136
 
 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: no related molecules available.