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NCID-ZINC01677422

 MMsINC code: MMs02312422
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6524 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: 0.13872  Sterimol/B1: 2.94871  Sterimol/B2: 3.57443  Sterimol/B3: 3.97822
  Sterimol/B4: 6.30067  Sterimol/L: 12.203 
 
 Surface and Volume Properties
  Accessible surface: 449.436  Positive charged surface: 336.287  Negative charged surface: 113.149  Volume: 213.25
  Hydrophobic surface: 366.279  Hydrophilic surface: 83.157
 
 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


MMs02312423
NCID-ZINC01677422