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ASINEX-ZINC00778228

 MMsINC code: MMs00157903
Type: Neutral
Formula: C23H18ClN3O4S
SMILES:   Clc1ccccc1COc1ccccc1\C=C(\C(=O)Nc1ccc(S(=O)(=O)N)cc1)/C#N
InChI:   InChI=1/C23H18ClN3O4S/c24-21-7-3-1-6-17(21)15-31-22-8-4-2-5-16(22)13-18(14-25)23(28)27-19-9-11-20(12-10-19)32(26,29)30/h1-13H,15H2,(H,27,28)(H2,26,29,30)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.933 g/mol  logS: -7.02683  SlogP: 4.37848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145808  Sterimol/B1: 2.92527  Sterimol/B2: 3.34423  Sterimol/B3: 3.61286
  Sterimol/B4: 10.7507  Sterimol/L: 19.8249 
 
 Surface and Volume Properties
  Accessible surface: 734.675  Positive charged surface: 338.629  Negative charged surface: 396.045  Volume: 406.625
  Hydrophobic surface: 507.847  Hydrophilic surface: 226.828
 
 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


MMs00157904
ASINEX-ZINC00778228