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PUBCHEM-ZINC05888571

 MMsINC code: MMs03430423
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+/m1/s1

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Potential Energy
Epot(MMFF94)=25.4868 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: 0.255528  Sterimol/B1: 3.38276  Sterimol/B2: 3.51198  Sterimol/B3: 3.64312
  Sterimol/B4: 4.65834  Sterimol/L: 9.28706 
 
 Surface and Volume Properties
  Accessible surface: 331.576  Positive charged surface: 248.176  Negative charged surface: 83.4001  Volume: 152.375
  Hydrophobic surface: 216.708  Hydrophilic surface: 114.868
 
 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


MMs03430424
PUBCHEM-ZINC05888571