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ASINEX-ZINC00822003

 MMsINC code: MMs00181374
Type: Neutral
Formula: C24H22N4O4S
SMILES:   S(=O)(=O)(N\N=C\1/c2c(N(CC(=O)Nc3ccc(cc3)C)C/1=O)cccc2)c1ccc
(cc1)C
InChI:   InChI=1/C24H22N4O4S/c1-16-7-11-18(12-8-16)25-22(29)15-28-21-6-4-3-5-20(21)23(24(28)30)26-27-33(31,32)19-13-9-17(2)10-14-19/h3-14,27H,15H2,1-2H3,(H,25,29)/b26-23-

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Potential Energy
Epot(MMFF94)=140.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.53 g/mol  logS: -7.00065  SlogP: 2.97134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557383  Sterimol/B1: 2.92691  Sterimol/B2: 3.93825  Sterimol/B3: 5.34481
  Sterimol/B4: 8.40313  Sterimol/L: 21.997 
 
 Surface and Volume Properties
  Accessible surface: 762.901  Positive charged surface: 414.685  Negative charged surface: 348.215  Volume: 418.625
  Hydrophobic surface: 602.889  Hydrophilic surface: 160.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.