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PUBCHEM-ZINC05967953

 MMsINC code: MMs03467617
Type: Ionized
Formula: C12H15N3S+2
SMILES:   s1cc([n+]2c3c([nH]c12)cccc3)C[NH+](C)C
InChI:   InChI=1/C12H13N3S/c1-14(2)7-9-8-16-12-13-10-5-3-4-6-11(10)15(9)12/h3-6,8H,7H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.339 g/mol  logS: -3.20503  SlogP: 0.879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091548  Sterimol/B1: 2.32145  Sterimol/B2: 4.29547  Sterimol/B3: 4.95642
  Sterimol/B4: 5.54602  Sterimol/L: 11.6739 
 
 Surface and Volume Properties
  Accessible surface: 432.291  Positive charged surface: 299.243  Negative charged surface: 133.049  Volume: 229.5
  Hydrophobic surface: 329.084  Hydrophilic surface: 103.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs03467616
PUBCHEM-ZINC05967953