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PUBCHEM-ZINC03879185

 MMsINC code: MMs03083420
Type: Neutral
Formula: C23H20N2O5S
SMILES:   S(O)(=O)(=O)c1cc(Nc2c(cc(cc2C)C)C)c2c(c1N)C(=O)c1c(cccc1)C2=
O
InChI:   InChI=1/C23H20N2O5S/c1-11-8-12(2)21(13(3)9-11)25-16-10-17(31(28,29)30)20(24)19-18(16)22(26)14-6-4-5-7-15(14)23(19)27/h4-10,25H,24H2,1-3H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.488 g/mol  logS: -6.07113  SlogP: 3.39406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201314  Sterimol/B1: 2.49242  Sterimol/B2: 4.21746  Sterimol/B3: 6.46649
  Sterimol/B4: 9.0638  Sterimol/L: 14.6693 
 
 Surface and Volume Properties
  Accessible surface: 623.216  Positive charged surface: 359.959  Negative charged surface: 263.257  Volume: 378.25
  Hydrophobic surface: 425.332  Hydrophilic surface: 197.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03083421
PUBCHEM-ZINC03879185