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OAKWOOD-ZINC04298829

 MMsINC code: MMs02552388
Type: Tautomer
Formula: C7H12N2S
SMILES:   s1cc(nc1CNCC)C
InChI:   InChI=1/C7H12N2S/c1-3-8-4-7-9-6(2)5-10-7/h5,8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.253 g/mol  logS: -0.46743  SlogP: 1.82742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803072  Sterimol/B1: 2.41547  Sterimol/B2: 2.84234  Sterimol/B3: 3.94396
  Sterimol/B4: 4.84216  Sterimol/L: 12.3887 
 
 Surface and Volume Properties
  Accessible surface: 371.716  Positive charged surface: 243.833  Negative charged surface: 127.883  Volume: 160
  Hydrophobic surface: 312.223  Hydrophilic surface: 59.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs02552387
OAKWOOD-ZINC04298829