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CHEMSTAR-ZINC04507699

 MMsINC code: MMs01113515
Type: Neutral
Formula: C20H19N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)-c1oc(cc1)\C=N\NC(=O)c1ccc(cc1OC)C
InChI:   InChI=1/C20H19N3O5S/c1-13-3-9-17(19(11-13)27-2)20(24)23-22-12-15-6-10-18(28-15)14-4-7-16(8-5-14)29(21,25)26/h3-12H,1-2H3,(H,23,24)(H2,21,25,26)/b22-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -6.43581  SlogP: 2.67492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00786187  Sterimol/B1: 2.92315  Sterimol/B2: 3.08752  Sterimol/B3: 5.92066
  Sterimol/B4: 5.93515  Sterimol/L: 21.62 
 
 Surface and Volume Properties
  Accessible surface: 707.683  Positive charged surface: 417.967  Negative charged surface: 289.716  Volume: 367.75
  Hydrophobic surface: 489.367  Hydrophilic surface: 218.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01113516
CHEMSTAR-ZINC04507699