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NCID-ZINC01601559

 MMsINC code: MMs02254457
Type: Neutral
Formula: C10H15N2S+
SMILES:   s1c2c([nH]cc2C[N+](C)(C)C)cc1
InChI:   InChI=1/C10H15N2S/c1-12(2,3)7-8-6-11-9-4-5-13-10(8)9/h4-6,11H,7H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.31 g/mol  logS: -1.0384  SlogP: 2.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130748  Sterimol/B1: 2.32986  Sterimol/B2: 3.47463  Sterimol/B3: 4.46789
  Sterimol/B4: 4.954  Sterimol/L: 11.3006 
 
 Surface and Volume Properties
  Accessible surface: 385.057  Positive charged surface: 274.793  Negative charged surface: 110.264  Volume: 196.25
  Hydrophobic surface: 287.329  Hydrophilic surface: 97.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.