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IBS-ZINC02203537

 MMsINC code: MMs01801537
Type: Neutral
Formula: C25H23N5O2S3
SMILES:   s1cc(nc1/C(=C\Nc1ccc(S(=O)(=O)Nc2sccn2)cc1)/C#N)-c1ccc(cc1)C
C(C)C
InChI:   InChI=1/C25H23N5O2S3/c1-17(2)13-18-3-5-19(6-4-18)23-16-34-24(29-23)20(14-26)15-28-21-7-9-22(10-8-21)35(31,32)30-25-27-11-12-33-25/h3-12,15-17,28H,13H2,1-2H3,(H,27,30)/b20-15+

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Potential Energy
Epot(MMFF94)=101.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.69 g/mol  logS: -7.85819  SlogP: 6.24245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222838  Sterimol/B1: 2.69241  Sterimol/B2: 5.23548  Sterimol/B3: 5.35913
  Sterimol/B4: 6.07333  Sterimol/L: 23.6152 
 
 Surface and Volume Properties
  Accessible surface: 811.655  Positive charged surface: 415.916  Negative charged surface: 395.739  Volume: 465.125
  Hydrophobic surface: 570.084  Hydrophilic surface: 241.571
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.