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PUBCHEM-ZINC00755081

 MMsINC code: MMs02737683
Type: Neutral
Formula: C21H30N2O4S2
SMILES:   S(=O)(=O)(Nc1ccc(S(=O)(=O)N)cc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C21H30N2O4S2/c1-13(2)16-11-19(14(3)4)21(20(12-16)15(5)6)29(26,27)23-17-7-9-18(10-8-17)28(22,24)25/h7-15,23H,1-6H3,(H2,22,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.613 g/mol  logS: -7.15951  SlogP: 4.505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32223  Sterimol/B1: 2.46782  Sterimol/B2: 4.14271  Sterimol/B3: 6.07663
  Sterimol/B4: 8.57257  Sterimol/L: 14.7021 
 
 Surface and Volume Properties
  Accessible surface: 657.226  Positive charged surface: 393.957  Negative charged surface: 263.269  Volume: 401.875
  Hydrophobic surface: 364.764  Hydrophilic surface: 292.462
 
 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


MMs02737684
PUBCHEM-ZINC00755081