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PUBCHEM-ZINC05888969

 MMsINC code: MMs03430663
Type: Neutral
Formula: C7H15NS
SMILES:   SC1CCC(CC1N)C
InChI:   InChI=1/C7H15NS/c1-5-2-3-7(9)6(8)4-5/h5-7,9H,2-4,8H2,1H3/t5-,6+,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.27 g/mol  logS: -1.7415  SlogP: 1.4321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.328446  Sterimol/B1: 2.09856  Sterimol/B2: 3.60852  Sterimol/B3: 4.32861
  Sterimol/B4: 4.45671  Sterimol/L: 9.08434 
 
 Surface and Volume Properties
  Accessible surface: 325.028  Positive charged surface: 231.572  Negative charged surface: 93.4561  Volume: 151.625
  Hydrophobic surface: 209.934  Hydrophilic surface: 115.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03430664
PUBCHEM-ZINC05888969