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MAYBRIDGE-ZINC00116749

 MMsINC code: MMs02134416
Type: Neutral
Formula: C14H19N3S
SMILES:   s1c2CCCCc2c2c1ncnc2N(CC)CC
InChI:   InChI=1/C14H19N3S/c1-3-17(4-2)13-12-10-7-5-6-8-11(10)18-14(12)16-9-15-13/h9H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.393 g/mol  logS: -4.53457  SlogP: 3.41624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243168  Sterimol/B1: 2.36945  Sterimol/B2: 4.27771  Sterimol/B3: 5.52706
  Sterimol/B4: 6.0076  Sterimol/L: 10.9335 
 
 Surface and Volume Properties
  Accessible surface: 466.748  Positive charged surface: 330.096  Negative charged surface: 135.347  Volume: 261
  Hydrophobic surface: 351.086  Hydrophilic surface: 115.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.