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PUBCHEM-ZINC06021143

 MMsINC code: MMs03496384
Type: Ionized
Formula: C10H16N3S+
SMILES:   S(C(C([NH3+])C)c1ccccc1)C(N)=N
InChI:   InChI=1/C10H15N3S/c1-7(11)9(14-10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H3,12,13)/p+1/t7-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.09184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.325 g/mol  logS: -2.87978  SlogP: 1.08027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217822  Sterimol/B1: 3.44218  Sterimol/B2: 3.62389  Sterimol/B3: 3.70052
  Sterimol/B4: 6.11062  Sterimol/L: 11.2205 
 
 Surface and Volume Properties
  Accessible surface: 420.542  Positive charged surface: 280.897  Negative charged surface: 139.644  Volume: 214
  Hydrophobic surface: 219.048  Hydrophilic surface: 201.494
 
 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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MMs03496383
PUBCHEM-ZINC06021143