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NCID-ZINC04683502

 MMsINC code: MMs02393081
Type: Neutral
Formula: C8H15NOS
SMILES:   S1CCNC(=O)C1(CC)CC
InChI:   InChI=1/C8H15NOS/c1-3-8(4-2)7(10)9-5-6-11-8/h3-6H2,1-2H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.28 g/mol  logS: -1.96179  SlogP: 1.4082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279967  Sterimol/B1: 2.45359  Sterimol/B2: 3.51382  Sterimol/B3: 3.84258
  Sterimol/B4: 6.361  Sterimol/L: 9.45913 
 
 Surface and Volume Properties
  Accessible surface: 349.567  Positive charged surface: 251.286  Negative charged surface: 98.2803  Volume: 172.75
  Hydrophobic surface: 234.672  Hydrophilic surface: 114.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.