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IFLAB-ZINC04486114

 MMsINC code: MMs02053942
Type: Neutral
Formula: C20H22N2O4S2
SMILES:   S\1c2cc(S(=O)(=O)C)ccc2N(CCC)/C/1=N/C(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C20H22N2O4S2/c1-4-12-22-17-11-10-16(28(3,24)25)13-18(17)27-20(22)21-19(23)14-6-8-15(9-7-14)26-5-2/h6-11,13H,4-5,12H2,1-3H3/b21-20-

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Potential Energy
Epot(MMFF94)=86.5712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.538 g/mol  logS: -5.40871  SlogP: 4.0073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204706  Sterimol/B1: 2.07575  Sterimol/B2: 2.82268  Sterimol/B3: 3.73848
  Sterimol/B4: 9.06214  Sterimol/L: 21.227 
 
 Surface and Volume Properties
  Accessible surface: 684.105  Positive charged surface: 393.636  Negative charged surface: 290.47  Volume: 378.125
  Hydrophobic surface: 489.959  Hydrophilic surface: 194.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.