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IBS-ZINC04795595

 MMsINC code: MMs01894241
Type: Neutral
Formula: C9H11N2S+
SMILES:   s1cc[n+]2c1nc(C)c(C)c2C
InChI:   InChI=1/C9H11N2S/c1-6-7(2)10-9-11(8(6)3)4-5-12-9/h4-5H,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.267 g/mol  logS: -2.47546  SlogP: 1.80706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394345  Sterimol/B1: 2.51242  Sterimol/B2: 2.51898  Sterimol/B3: 2.81999
  Sterimol/B4: 6.12673  Sterimol/L: 10.8124 
 
 Surface and Volume Properties
  Accessible surface: 363.6  Positive charged surface: 209.14  Negative charged surface: 154.46  Volume: 175.125
  Hydrophobic surface: 333.344  Hydrophilic surface: 30.256
 
 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.