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CHEMDIV-ZINC02928275

 MMsINC code: MMs00892973
Type: Neutral
Formula: C22H20N4O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(=O)Nc1ccccc1OCC)c1ccccc1
InChI:   InChI=1/C22H20N4O4S2/c1-2-30-18-13-7-6-11-16(18)23-22(27)20(15-9-4-3-5-10-15)26-32(28,29)19-14-8-12-17-21(19)25-31-24-17/h3-14,20,26H,2H2,1H3,(H,23,27)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=96.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.558 g/mol  logS: -5.87453  SlogP: 3.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107504  Sterimol/B1: 2.17175  Sterimol/B2: 3.86513  Sterimol/B3: 5.42098
  Sterimol/B4: 8.86427  Sterimol/L: 15.9242 
 
 Surface and Volume Properties
  Accessible surface: 668.503  Positive charged surface: 404.057  Negative charged surface: 264.446  Volume: 406.625
  Hydrophobic surface: 464.138  Hydrophilic surface: 204.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.