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ENAMINE-ZINC04200474

 MMsINC code: MMs01533239
Type: Neutral
Formula: C8H13NS
SMILES:   S=C=NC1CCCCC1C
InChI:   InChI=1/C8H13NS/c1-7-4-2-3-5-8(7)9-6-10/h7-8H,2-5H2,1H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.265 g/mol  logS: -2.41752  SlogP: 2.6679  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182878  Sterimol/B1: 2.51119  Sterimol/B2: 2.9349  Sterimol/B3: 3.1272
  Sterimol/B4: 5.92741  Sterimol/L: 10.9298 
 
 Surface and Volume Properties
  Accessible surface: 353.071  Positive charged surface: 216.927  Negative charged surface: 136.144  Volume: 163.375
  Hydrophobic surface: 227.231  Hydrophilic surface: 125.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.