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CHEMDIV-ZINC02928271

 MMsINC code: MMs00892970
Type: Neutral
Formula: C22H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(=O)Nc1cc(C)c(cc1)C)c1ccccc1
InChI:   InChI=1/C22H20N4O3S2/c1-14-11-12-17(13-15(14)2)23-22(27)20(16-7-4-3-5-8-16)26-31(28,29)19-10-6-9-18-21(19)25-30-24-18/h3-13,20,26H,1-2H3,(H,23,27)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=155.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.559 g/mol  logS: -6.44478  SlogP: 4.06194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999848  Sterimol/B1: 4.34776  Sterimol/B2: 4.89389  Sterimol/B3: 5.14171
  Sterimol/B4: 5.62005  Sterimol/L: 17.7272 
 
 Surface and Volume Properties
  Accessible surface: 647.436  Positive charged surface: 359.813  Negative charged surface: 287.623  Volume: 392.125
  Hydrophobic surface: 472.115  Hydrophilic surface: 175.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.