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PUBCHEM-ZINC03716789

 MMsINC code: MMs03055721
Type: Neutral
Formula: C7H12N2S
SMILES:   s1c(cnc1N)CCCC
InChI:   InChI=1/C7H12N2S/c1-2-3-4-6-5-9-7(8)10-6/h5H,2-4H2,1H3,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.274477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.253 g/mol  logS: -2.12273  SlogP: 2.06787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076  Sterimol/B1: 2.5268  Sterimol/B2: 2.54337  Sterimol/B3: 3.85318
  Sterimol/B4: 4.17579  Sterimol/L: 12.8227 
 
 Surface and Volume Properties
  Accessible surface: 364.326  Positive charged surface: 263.044  Negative charged surface: 101.282  Volume: 157.625
  Hydrophobic surface: 242.546  Hydrophilic surface: 121.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.