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NCID-ZINC01586347

 MMsINC code: MMs02242516
Type: Neutral
Formula: C10H21NO2S
SMILES:   S(CCC(N)C(OCCCCC)=O)C
InChI:   InChI=1/C10H21NO2S/c1-3-4-5-7-13-10(12)9(11)6-8-14-2/h9H,3-8,11H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.349 g/mol  logS: -2.44314  SlogP: 1.8002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296215  Sterimol/B1: 2.9402  Sterimol/B2: 3.16214  Sterimol/B3: 3.34341
  Sterimol/B4: 5.07483  Sterimol/L: 17.141 
 
 Surface and Volume Properties
  Accessible surface: 504.525  Positive charged surface: 354.754  Negative charged surface: 149.771  Volume: 230.5
  Hydrophobic surface: 355.807  Hydrophilic surface: 148.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.