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PUBCHEM-ZINC06863892

 MMsINC code: MMs03882107
Type: Neutral
Formula: C23H22N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)\C(=C/c1ccccc1)\c1ccccc1
InChI:   InChI=1/C23H22N2O3S/c24-29(27,28)21-13-11-18(12-14-21)15-16-25-23(26)22(20-9-5-2-6-10-20)17-19-7-3-1-4-8-19/h1-14,17H,15-16H2,(H,25,26)(H2,24,27,28)/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -5.8703  SlogP: 3.23347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651029  Sterimol/B1: 2.55054  Sterimol/B2: 3.34027  Sterimol/B3: 3.99547
  Sterimol/B4: 11.7727  Sterimol/L: 17.4737 
 
 Surface and Volume Properties
  Accessible surface: 701.494  Positive charged surface: 391.533  Negative charged surface: 309.961  Volume: 384.25
  Hydrophobic surface: 553.384  Hydrophilic surface: 148.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03882108
PUBCHEM-ZINC06863892