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NCID-ZINC01601560

 MMsINC code: MMs02254458
Type: Neutral
Formula: C9H13N2S+
SMILES:   s1c2c([nH]cc2C[NH+](C)C)cc1
InChI:   InChI=1/C9H12N2S/c1-11(2)6-7-5-10-8-3-4-12-9(7)8/h3-5,10H,6H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.17354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.283 g/mol  logS: -1.14439  SlogP: 1.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107011  Sterimol/B1: 2.76651  Sterimol/B2: 3.6959  Sterimol/B3: 4.05653
  Sterimol/B4: 4.25628  Sterimol/L: 11.7538 
 
 Surface and Volume Properties
  Accessible surface: 381.984  Positive charged surface: 264.006  Negative charged surface: 117.978  Volume: 183.25
  Hydrophobic surface: 280.199  Hydrophilic surface: 101.785
 
 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


MMs02254459
NCID-ZINC01601560