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IFLAB-ZINC02694844

 MMsINC code: MMs01994810
Type: Neutral
Formula: C20H18N4O5S2
SMILES:   s1c2cc(S(=O)(=O)N(C)C)ccc2nc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)C
InChI:   InChI=1/C20H18N4O5S2/c1-11(24-18(26)13-6-4-5-7-14(13)19(24)27)17(25)22-20-21-15-9-8-12(10-16(15)30-20)31(28,29)23(2)3/h4-11H,1-3H3,(H,21,22,25)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=65.8273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.519 g/mol  logS: -5.45878  SlogP: 2.1698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044463  Sterimol/B1: 2.29634  Sterimol/B2: 3.0197  Sterimol/B3: 4.84189
  Sterimol/B4: 7.95879  Sterimol/L: 19.9027 
 
 Surface and Volume Properties
  Accessible surface: 692.809  Positive charged surface: 393.892  Negative charged surface: 298.917  Volume: 386.25
  Hydrophobic surface: 494.511  Hydrophilic surface: 198.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.