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PUBCHEM-ZINC02631108

 MMsINC code: MMs02907949
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(N(CC(=O)NNC(=O)c1ccc(-n2c(ccc2C)C)cc1)C)c1ccc(cc1)
C
InChI:   InChI=1/C23H26N4O4S/c1-16-5-13-21(14-6-16)32(30,31)26(4)15-22(28)24-25-23(29)19-9-11-20(12-10-19)27-17(2)7-8-18(27)3/h5-14H,15H2,1-4H3,(H,24,28)(H,25,29)

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Potential Energy
Epot(MMFF94)=117.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -4.78519  SlogP: 2.48426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563449  Sterimol/B1: 2.26328  Sterimol/B2: 3.66191  Sterimol/B3: 3.95139
  Sterimol/B4: 9.66467  Sterimol/L: 19.2237 
 
 Surface and Volume Properties
  Accessible surface: 747.305  Positive charged surface: 443.352  Negative charged surface: 303.952  Volume: 425.875
  Hydrophobic surface: 597.169  Hydrophilic surface: 150.136
 
 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: no related molecules available.