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NCID-ZINC01698849

 MMsINC code: MMs02329118
Type: Neutral
Formula: C8H15NOS
SMILES:   S=C(N1CCOCC1)CCC
InChI:   InChI=1/C8H15NOS/c1-2-3-8(11)9-4-6-10-7-5-9/h2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.28 g/mol  logS: -2.14485  SlogP: 1.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851204  Sterimol/B1: 2.83912  Sterimol/B2: 3.29864  Sterimol/B3: 3.73225
  Sterimol/B4: 5.02779  Sterimol/L: 11.9293 
 
 Surface and Volume Properties
  Accessible surface: 372.185  Positive charged surface: 281.976  Negative charged surface: 90.209  Volume: 176.25
  Hydrophobic surface: 282.288  Hydrophilic surface: 89.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.