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IFLAB-ZINC02687837

 MMsINC code: MMs01993514
Type: Neutral
Formula: C21H22N2O5S2
SMILES:   S(C)c1ccc(cc1)C1NC(=O)N\C(=C\S(=O)(=O)c2ccccc2)\C1C(OCC)=O
InChI:   InChI=1/C21H22N2O5S2/c1-3-28-20(24)18-17(13-30(26,27)16-7-5-4-6-8-16)22-21(25)23-19(18)14-9-11-15(29-2)12-10-14/h4-13,18-19H,3H2,1-2H3,(H2,22,23,25)/b17-13+/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=92.8731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.548 g/mol  logS: -5.30748  SlogP: 3.3525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176064  Sterimol/B1: 3.97476  Sterimol/B2: 4.19447  Sterimol/B3: 4.51788
  Sterimol/B4: 6.9994  Sterimol/L: 16.71 
 
 Surface and Volume Properties
  Accessible surface: 613.124  Positive charged surface: 352.202  Negative charged surface: 260.923  Volume: 388.625
  Hydrophobic surface: 403.453  Hydrophilic surface: 209.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.