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ASINEX-ZINC00801589

 MMsINC code: MMs00170426
Type: Neutral
Formula: C23H20N2O4S
SMILES:   s1cccc1C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1cc(OCC)ccc1
InChI:   InChI=1/C23H20N2O4S/c1-2-29-17-8-3-7-16(12-17)20-19(21(26)18-9-5-11-30-18)22(27)23(28)25(20)14-15-6-4-10-24-13-15/h3-13,19-20H,2,14H2,1H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -4.45496  SlogP: 4.0554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223558  Sterimol/B1: 2.9029  Sterimol/B2: 4.15943  Sterimol/B3: 6.49005
  Sterimol/B4: 9.66855  Sterimol/L: 16.169 
 
 Surface and Volume Properties
  Accessible surface: 675.564  Positive charged surface: 377.781  Negative charged surface: 297.783  Volume: 389.375
  Hydrophobic surface: 534.608  Hydrophilic surface: 140.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00170428
ASINEX-ZINC00801589


MMs00170429
ASINEX-ZINC00801589


MMs00170427
ASINEX-ZINC00801589