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ASINEX-ZINC04719642

 MMsINC code: MMs00365611
Type: Neutral
Formula: C18H19N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC1CC(=O)N(C1=O)c1cc(OC)ccc1
InChI:   InChI=1/C18H19N3O5S/c1-26-14-4-2-3-13(9-14)21-17(22)10-16(18(21)23)20-11-12-5-7-15(8-6-12)27(19,24)25/h2-9,16,20H,10-11H2,1H3,(H2,19,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.432 g/mol  logS: -3.71088  SlogP: 1.0307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305195  Sterimol/B1: 2.73706  Sterimol/B2: 3.78858  Sterimol/B3: 4.13536
  Sterimol/B4: 6.0284  Sterimol/L: 20.7829 
 
 Surface and Volume Properties
  Accessible surface: 641.541  Positive charged surface: 379.711  Negative charged surface: 261.83  Volume: 339.75
  Hydrophobic surface: 412.973  Hydrophilic surface: 228.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs00365612
ASINEX-ZINC04719642