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OAKWOOD-ZINC04298827

 MMsINC code: MMs02552384
Type: Tautomer
Formula: C6H10N2S
SMILES:   s1ccnc1CNCC
InChI:   InChI=1/C6H10N2S/c1-2-7-5-6-8-3-4-9-6/h3-4,7H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.226 g/mol  logS: -0.15404  SlogP: 1.519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891753  Sterimol/B1: 2.16147  Sterimol/B2: 2.92117  Sterimol/B3: 3.8376
  Sterimol/B4: 3.93586  Sterimol/L: 11.8905 
 
 Surface and Volume Properties
  Accessible surface: 340.185  Positive charged surface: 229.787  Negative charged surface: 110.398  Volume: 142.375
  Hydrophobic surface: 278.72  Hydrophilic surface: 61.465
 
 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:


MMs02552383
OAKWOOD-ZINC04298827