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AURORAFEINCHEMIE-ZINC06667079

 MMsINC code: MMs00479536
Type: Neutral
Formula: C17H19ClN2O3S2
SMILES:   ClC=1N(/C(/SC=1C=O)=N\S(=O)(=O)c1ccc(cc1)C)C1CCCCC1
InChI:   InChI=1/C17H19ClN2O3S2/c1-12-7-9-14(10-8-12)25(22,23)19-17-20(13-5-3-2-4-6-13)16(18)15(11-21)24-17/h7-11,13H,2-6H2,1H3/b19-17+

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Potential Energy
Epot(MMFF94)=169.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.935 g/mol  logS: -5.83558  SlogP: 4.13692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0986764  Sterimol/B1: 3.64038  Sterimol/B2: 3.74727  Sterimol/B3: 5.76574
  Sterimol/B4: 6.5736  Sterimol/L: 15.7882 
 
 Surface and Volume Properties
  Accessible surface: 585.4  Positive charged surface: 313.398  Negative charged surface: 272.001  Volume: 336.625
  Hydrophobic surface: 438.311  Hydrophilic surface: 147.089
 
 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.