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ENAMINE-ZINC01867539

 MMsINC code: MMs01245156
Type: Neutral
Formula: C22H16N4O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)N2c3c(Sc4c2cccc4)cccc3)cc1
InChI:   InChI=1/C22H16N4O3S3/c27-22(26-17-5-1-3-7-19(17)31-20-8-4-2-6-18(20)26)24-15-9-11-16(12-10-15)32(28,29)25-21-23-13-14-30-21/h1-14H,(H,23,25)(H,24,27)

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Potential Energy
Epot(MMFF94)=164.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.593 g/mol  logS: -6.70718  SlogP: 5.7787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448699  Sterimol/B1: 2.48704  Sterimol/B2: 2.78814  Sterimol/B3: 4.96814
  Sterimol/B4: 9.79861  Sterimol/L: 16.0207 
 
 Surface and Volume Properties
  Accessible surface: 675.073  Positive charged surface: 334.922  Negative charged surface: 340.151  Volume: 396.5
  Hydrophobic surface: 506.383  Hydrophilic surface: 168.69
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.