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PUBCHEM-ZINC01095487

 MMsINC code: MMs02768838
Type: Neutral
Formula: C23H22N4O3S
SMILES:   S(=O)(=O)(N)c1ccc(-n2c(C)c(cc2C)\C=C(/C(=O)Nc2cc(ccc2)C)\C#N
)cc1
InChI:   InChI=1/C23H22N4O3S/c1-15-5-4-6-20(11-15)26-23(28)19(14-24)13-18-12-16(2)27(17(18)3)21-7-9-22(10-8-21)31(25,29)30/h4-13H,1-3H3,(H,26,28)(H2,25,29,30)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.52 g/mol  logS: -5.73605  SlogP: 3.59564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216164  Sterimol/B1: 2.07001  Sterimol/B2: 2.8644  Sterimol/B3: 4.0684
  Sterimol/B4: 8.17216  Sterimol/L: 21.5605 
 
 Surface and Volume Properties
  Accessible surface: 720.144  Positive charged surface: 384.394  Negative charged surface: 335.749  Volume: 402.25
  Hydrophobic surface: 490.006  Hydrophilic surface: 230.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02768839
PUBCHEM-ZINC01095487