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PUBCHEM-ZINC01906316

 MMsINC code: MMs02829202
Type: Neutral
Formula: C12H16ClNO3S
SMILES:   ClCCC(=O)Nc1sc(cc1C(OCC)=O)CC
InChI:   InChI=1/C12H16ClNO3S/c1-3-8-7-9(12(16)17-4-2)11(18-8)14-10(15)5-6-13/h7H,3-6H2,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.783 g/mol  logS: -3.42328  SlogP: 3.05457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403258  Sterimol/B1: 2.05526  Sterimol/B2: 2.48702  Sterimol/B3: 3.42984
  Sterimol/B4: 9.68559  Sterimol/L: 15.308 
 
 Surface and Volume Properties
  Accessible surface: 536.357  Positive charged surface: 333.216  Negative charged surface: 203.141  Volume: 259.625
  Hydrophobic surface: 352.123  Hydrophilic surface: 184.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.