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PUBCHEM-ZINC06257995

 MMsINC code: MMs03643679
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)=99.8916 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: 0.14857  Sterimol/B1: 3.30558  Sterimol/B2: 3.57648  Sterimol/B3: 5.21139
  Sterimol/B4: 10.2814  Sterimol/L: 14.4177 
 
 Surface and Volume Properties
  Accessible surface: 643.995  Positive charged surface: 330.577  Negative charged surface: 303.289  Volume: 381.625
  Hydrophobic surface: 514.038  Hydrophilic surface: 129.957
 
 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.