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OAKWOOD-ZINC04298828

 MMsINC code: MMs02552385
Type: Neutral
Formula: C8H15N2S+
SMILES:   s1cc(nc1C[NH2+]C(C)C)C
InChI:   InChI=1/C8H14N2S/c1-6(2)9-4-8-10-7(3)5-11-8/h5-6,9H,4H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.15384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.288 g/mol  logS: -0.77025  SlogP: 1.18972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518431  Sterimol/B1: 2.45714  Sterimol/B2: 2.85764  Sterimol/B3: 3.07793
  Sterimol/B4: 5.81346  Sterimol/L: 12.2571 
 
 Surface and Volume Properties
  Accessible surface: 398.479  Positive charged surface: 263.665  Negative charged surface: 134.814  Volume: 180.625
  Hydrophobic surface: 332.203  Hydrophilic surface: 66.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs02552386
OAKWOOD-ZINC04298828