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OAKWOOD-ZINC04298826

 MMsINC code: MMs02552381
Type: Neutral
Formula: C7H13N2S+
SMILES:   s1ccnc1C[NH2+]C(C)C
InChI:   InChI=1/C7H12N2S/c1-6(2)9-5-7-8-3-4-10-7/h3-4,6,9H,5H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.71999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.261 g/mol  logS: -0.45686  SlogP: 0.8813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059107  Sterimol/B1: 2.57  Sterimol/B2: 2.58666  Sterimol/B3: 3.31109
  Sterimol/B4: 4.77581  Sterimol/L: 11.9863 
 
 Surface and Volume Properties
  Accessible surface: 367.451  Positive charged surface: 248.857  Negative charged surface: 118.594  Volume: 163.125
  Hydrophobic surface: 297.573  Hydrophilic surface: 69.878
 
 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


MMs02552382
OAKWOOD-ZINC04298826