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PUBCHEM-ZINC04520824

 MMsINC code: MMs03127606
Type: Neutral
Formula: C22H21N5O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(N\C=C\2/C(NN(C/2=O)c2cc(C)c(cc2)C)=C)
cc1
InChI:   InChI=1/C22H21N5O3S2/c1-14-4-7-18(12-15(14)2)27-21(28)20(16(3)25-27)13-24-17-5-8-19(9-6-17)32(29,30)26-22-23-10-11-31-22/h4-13,24-25H,3H2,1-2H3,(H,23,26)/b20-13-

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Potential Energy
Epot(MMFF94)=123.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.574 g/mol  logS: -5.8429  SlogP: 3.92164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0373684  Sterimol/B1: 3.01453  Sterimol/B2: 4.17002  Sterimol/B3: 4.5863
  Sterimol/B4: 7.59673  Sterimol/L: 20.196 
 
 Surface and Volume Properties
  Accessible surface: 731.789  Positive charged surface: 383.372  Negative charged surface: 348.418  Volume: 411.375
  Hydrophobic surface: 525.549  Hydrophilic surface: 206.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.