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ENAMINE-ZINC02623244

 MMsINC code: MMs01256831
Type: Neutral
Formula: C22H20N4O4S3
SMILES:   s1c2c(nc1CCCC(=O)NNC(=O)c1ccc(NS(=O)(=O)c3sccc3)cc1)cccc2
InChI:   InChI=1/C22H20N4O4S3/c27-19(7-3-8-20-23-17-5-1-2-6-18(17)32-20)24-25-22(28)15-10-12-16(13-11-15)26-33(29,30)21-9-4-14-31-21/h1-2,4-6,9-14,26H,3,7-8H2,(H,24,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=92.8711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.624 g/mol  logS: -5.87234  SlogP: 3.94247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465415  Sterimol/B1: 2.38164  Sterimol/B2: 4.20608  Sterimol/B3: 4.73858
  Sterimol/B4: 7.44663  Sterimol/L: 23.1139 
 
 Surface and Volume Properties
  Accessible surface: 786.081  Positive charged surface: 393.594  Negative charged surface: 392.488  Volume: 427.375
  Hydrophobic surface: 580.228  Hydrophilic surface: 205.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.