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PUBCHEM-ZINC01217511

 MMsINC code: MMs02789560
Type: Neutral
Formula: C22H32N2O4S2
SMILES:   S(=O)(=O)(NCc1ccc(S(=O)(=O)N)cc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C22H32N2O4S2/c1-14(2)18-11-20(15(3)4)22(21(12-18)16(5)6)30(27,28)24-13-17-7-9-19(10-8-17)29(23,25)26/h7-12,14-16,24H,13H2,1-6H3,(H2,23,25,26)

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Potential Energy
Epot(MMFF94)=73.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.64 g/mol  logS: -7.10355  SlogP: 4.4491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17676  Sterimol/B1: 4.05425  Sterimol/B2: 5.1919  Sterimol/B3: 6.06848
  Sterimol/B4: 6.63509  Sterimol/L: 18.3379 
 
 Surface and Volume Properties
  Accessible surface: 708.984  Positive charged surface: 424.326  Negative charged surface: 284.658  Volume: 421.625
  Hydrophobic surface: 412.979  Hydrophilic surface: 296.005
 
 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


MMs02789561
PUBCHEM-ZINC01217511