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PUBCHEM-ZINC06257991

 MMsINC code: MMs03643673
Type: Neutral
Formula: C24H20N2O3S
SMILES:   S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1Nc1ccc(O)cc1)c1ccccc1
InChI:   InChI=1/C24H20N2O3S/c27-18-14-12-17(13-15-18)25-23-20-10-4-6-16-7-5-11-21(22(16)20)24(23)26-30(28,29)19-8-2-1-3-9-19/h1-15,23-27H/t23-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=98.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.501 g/mol  logS: -6.21989  SlogP: 4.9228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954048  Sterimol/B1: 3.34501  Sterimol/B2: 3.46377  Sterimol/B3: 4.49147
  Sterimol/B4: 8.44739  Sterimol/L: 17.1163 
 
 Surface and Volume Properties
  Accessible surface: 641.933  Positive charged surface: 324.451  Negative charged surface: 307.099  Volume: 382.25
  Hydrophobic surface: 514.519  Hydrophilic surface: 127.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.