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PUBCHEM-ZINC05133778

 MMsINC code: MMs03208697
Type: Neutral
Formula: C7H15N3S
SMILES:   S(CCN1CCCC1)C(N)=N
InChI:   InChI=1/C7H15N3S/c8-7(9)11-6-5-10-3-1-2-4-10/h1-6H2,(H3,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.90373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.284 g/mol  logS: -1.56797  SlogP: 0.70887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053108  Sterimol/B1: 2.26902  Sterimol/B2: 2.82997  Sterimol/B3: 3.04127
  Sterimol/B4: 4.65036  Sterimol/L: 13.1657 
 
 Surface and Volume Properties
  Accessible surface: 389.633  Positive charged surface: 298.816  Negative charged surface: 90.8176  Volume: 174.75
  Hydrophobic surface: 228.044  Hydrophilic surface: 161.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03208698
PUBCHEM-ZINC05133778