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AURORAFEINCHEMIE-ZINC06664395

 MMsINC code: MMs00477404
Type: Neutral
Formula: C14H15ClN2O3S2
SMILES:   ClC=1N(CC)/C(/SC=1C=O)=N\S(=O)(=O)c1ccc(cc1)CC
InChI:   InChI=1/C14H15ClN2O3S2/c1-3-10-5-7-11(8-6-10)22(19,20)16-14-17(4-2)13(15)12(9-18)21-14/h5-9H,3-4H2,1-2H3/b16-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.87 g/mol  logS: -5.20687  SlogP: 3.07807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0572611  Sterimol/B1: 3.61756  Sterimol/B2: 3.75927  Sterimol/B3: 4.21122
  Sterimol/B4: 5.09199  Sterimol/L: 17.55 
 
 Surface and Volume Properties
  Accessible surface: 549.723  Positive charged surface: 275.075  Negative charged surface: 274.648  Volume: 297.875
  Hydrophobic surface: 336.884  Hydrophilic surface: 212.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.