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PUBCHEM-ZINC01181157

 MMsINC code: MMs02784154
Type: Neutral
Formula: C23H34N2O4S2
SMILES:   S(=O)(=O)(NCCc1ccc(S(=O)(=O)N)cc1)c1c(cc(cc1C(C)C)C(C)C)C(C)
C
InChI:   InChI=1/C23H34N2O4S2/c1-15(2)19-13-21(16(3)4)23(22(14-19)17(5)6)31(28,29)25-12-11-18-7-9-20(10-8-18)30(24,26)27/h7-10,13-17,25H,11-12H2,1-6H3,(H2,24,26,27)

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Potential Energy
Epot(MMFF94)=84.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.667 g/mol  logS: -7.16502  SlogP: 4.22517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196554  Sterimol/B1: 2.39199  Sterimol/B2: 3.73254  Sterimol/B3: 6.3601
  Sterimol/B4: 8.5969  Sterimol/L: 17.5269 
 
 Surface and Volume Properties
  Accessible surface: 744.579  Positive charged surface: 456.391  Negative charged surface: 288.188  Volume: 440.375
  Hydrophobic surface: 449.845  Hydrophilic surface: 294.734
 
 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


MMs02784155
PUBCHEM-ZINC01181157