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PUBCHEM-ZINC01843518

 MMsINC code: MMs02822577
Type: Neutral
Formula: C10H21NOS
SMILES:   S(CCC)C(=O)N(CCC)CCC
InChI:   InChI=1/C10H21NOS/c1-4-7-11(8-5-2)10(12)13-9-6-3/h4-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.75351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.35 g/mol  logS: -2.2919  SlogP: 3.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617323  Sterimol/B1: 2.13919  Sterimol/B2: 2.82518  Sterimol/B3: 2.96588
  Sterimol/B4: 8.60814  Sterimol/L: 13.9613 
 
 Surface and Volume Properties
  Accessible surface: 467.071  Positive charged surface: 342.496  Negative charged surface: 124.575  Volume: 224.5
  Hydrophobic surface: 353.305  Hydrophilic surface: 113.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.