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ASINEX-ZINC00821909

 MMsINC code: MMs00181353
Type: Neutral
Formula: C24H22N4O4S
SMILES:   S(=O)(=O)(N\N=C\1/c2c(N(CC(=O)Nc3cc(ccc3)C)C/1=O)cccc2)c1ccc
(cc1)C
InChI:   InChI=1/C24H22N4O4S/c1-16-10-12-19(13-11-16)33(31,32)27-26-23-20-8-3-4-9-21(20)28(24(23)30)15-22(29)25-18-7-5-6-17(2)14-18/h3-14,27H,15H2,1-2H3,(H,25,29)/b26-23+

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Potential Energy
Epot(MMFF94)=158.603 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: 0.0829134  Sterimol/B1: 2.01452  Sterimol/B2: 3.48657  Sterimol/B3: 5.2186
  Sterimol/B4: 10.9166  Sterimol/L: 18.0433 
 
 Surface and Volume Properties
  Accessible surface: 753.269  Positive charged surface: 402.288  Negative charged surface: 350.981  Volume: 417.75
  Hydrophobic surface: 587.525  Hydrophilic surface: 165.744
 
 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.