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OAKWOOD-ZINC04298817

 MMsINC code: MMs02552366
Type: Ionized
Formula: C8H15N2OS+
SMILES:   s1cc(nc1C[NH2+]CCOC)C
InChI:   InChI=1/C8H14N2OS/c1-7-6-12-8(10-7)5-9-3-4-11-2/h6,9H,3-5H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.287 g/mol  logS: -0.25847  SlogP: 0.42772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725471  Sterimol/B1: 2.29616  Sterimol/B2: 2.57701  Sterimol/B3: 3.70564
  Sterimol/B4: 5.81084  Sterimol/L: 12.7984 
 
 Surface and Volume Properties
  Accessible surface: 423.145  Positive charged surface: 323.212  Negative charged surface: 99.933  Volume: 189.125
  Hydrophobic surface: 384.272  Hydrophilic surface: 38.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02552365
OAKWOOD-ZINC04298817