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PUBCHEM-ZINC06495048

 MMsINC code: MMs03767697
Type: Neutral
Formula: C7H14NS-
SMILES:   SC1CCC(CC1[NH-])C
InChI:   InChI=1/C7H14NS/c1-5-2-3-7(9)6(8)4-5/h5-9H,2-4H2,1H3/q-1/t5-,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -1.76589  SlogP: 1.7563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202991  Sterimol/B1: 3.06756  Sterimol/B2: 3.33451  Sterimol/B3: 3.51234
  Sterimol/B4: 3.7216  Sterimol/L: 10.2316 
 
 Surface and Volume Properties
  Accessible surface: 326.827  Positive charged surface: 222.115  Negative charged surface: 104.712  Volume: 151.625
  Hydrophobic surface: 223.667  Hydrophilic surface: 103.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 1  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: no related molecules available.