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ASINEX-ZINC00850348

 MMsINC code: MMs00192160
Type: Neutral
Formula: C19H22N4O5S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1ccc(N=NN2CCOCC2)cc1
InChI:   InChI=1/C19H22N4O5S/c24-19(25)18(14-15-4-2-1-3-5-15)21-29(26,27)17-8-6-16(7-9-17)20-22-23-10-12-28-13-11-23/h1-9,18,21H,10-14H2,(H,24,25)/b22-20+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.474 g/mol  logS: -3.18136  SlogP: 1.99167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583046  Sterimol/B1: 2.51792  Sterimol/B2: 3.68984  Sterimol/B3: 5.19663
  Sterimol/B4: 5.41809  Sterimol/L: 19.4503 
 
 Surface and Volume Properties
  Accessible surface: 667.8  Positive charged surface: 426.036  Negative charged surface: 241.765  Volume: 372.375
  Hydrophobic surface: 524.246  Hydrophilic surface: 143.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00192161
ASINEX-ZINC00850348