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PUBCHEM-ZINC06488427

 MMsINC code: MMs03763167
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8613 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: 0.149975  Sterimol/B1: 2.78813  Sterimol/B2: 3.01093  Sterimol/B3: 3.86468
  Sterimol/B4: 4.26691  Sterimol/L: 10.2666 
 
 Surface and Volume Properties
  Accessible surface: 332.683  Positive charged surface: 222.222  Negative charged surface: 110.461  Volume: 152.5
  Hydrophobic surface: 221.241  Hydrophilic surface: 111.442
 
 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.