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PUBCHEM-ZINC06070783

 MMsINC code: MMs03523626
Type: Ionized
Formula: C10H16N3S+
SMILES:   S(\C(=N/c1ccc(cc1)C)\N)CC[NH3+]
InChI:   InChI=1/C10H15N3S/c1-8-2-4-9(5-3-8)13-10(12)14-7-6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.325 g/mol  logS: -2.97646  SlogP: 0.91632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13773  Sterimol/B1: 3.2408  Sterimol/B2: 3.66409  Sterimol/B3: 3.92607
  Sterimol/B4: 6.41296  Sterimol/L: 11.6651 
 
 Surface and Volume Properties
  Accessible surface: 447.376  Positive charged surface: 326.388  Negative charged surface: 120.988  Volume: 215.625
  Hydrophobic surface: 262.222  Hydrophilic surface: 185.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03523625
PUBCHEM-ZINC06070783