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PUBCHEM-ZINC02045308

 MMsINC code: MMs02864645
Type: Neutral
Formula: C9H19NO2S
SMILES:   S(CCC(N(C)C)C(OCC)=O)C
InChI:   InChI=1/C9H19NO2S/c1-5-12-9(11)8(10(2)3)6-7-13-4/h8H,5-7H2,1-4H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.322 g/mol  logS: -1.41746  SlogP: 1.2328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102131  Sterimol/B1: 3.0085  Sterimol/B2: 3.4303  Sterimol/B3: 3.55638
  Sterimol/B4: 5.9407  Sterimol/L: 13.6931 
 
 Surface and Volume Properties
  Accessible surface: 449.377  Positive charged surface: 332.952  Negative charged surface: 116.424  Volume: 211.625
  Hydrophobic surface: 353.413  Hydrophilic surface: 95.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.