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PUBCHEM-ZINC06071547

 MMsINC code: MMs03524369
Type: Ionized
Formula: C10H16N3S+
SMILES:   S(\C(=N/c1cc(ccc1)C)\N)CC[NH3+]
InChI:   InChI=1/C10H15N3S/c1-8-3-2-4-9(7-8)13-10(12)14-6-5-11/h2-4,7H,5-6,11H2,1H3,(H2,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3456 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: 0.173156  Sterimol/B1: 2.37336  Sterimol/B2: 3.54053  Sterimol/B3: 5.30253
  Sterimol/B4: 5.78991  Sterimol/L: 12.3161 
 
 Surface and Volume Properties
  Accessible surface: 449.283  Positive charged surface: 327.791  Negative charged surface: 121.492  Volume: 215.875
  Hydrophobic surface: 261.868  Hydrophilic surface: 187.415
 
 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:


MMs03524368
PUBCHEM-ZINC06071547