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PUBCHEM-ZINC06030229

 MMsINC code: MMs03502688
Type: Ionized
Formula: C12H20N3S+
SMILES:   S(C(C([NH+](C)C)C)c1ccccc1)C(N)=N
InChI:   InChI=1/C12H19N3S/c1-9(15(2)3)11(16-12(13)14)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H3,13,14)/p+1/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.379 g/mol  logS: -3.08631  SlogP: 0.98287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338601  Sterimol/B1: 1.99987  Sterimol/B2: 4.75764  Sterimol/B3: 5.6392
  Sterimol/B4: 5.90486  Sterimol/L: 12.5051 
 
 Surface and Volume Properties
  Accessible surface: 462.902  Positive charged surface: 334.87  Negative charged surface: 128.032  Volume: 249.625
  Hydrophobic surface: 276.698  Hydrophilic surface: 186.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03502687
PUBCHEM-ZINC06030229