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ENAMINE-ZINC02630668

 MMsINC code: MMs01261976
Type: Neutral
Formula: C20H19FN4O6S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(F)cc2)
cc1
InChI:   InChI=1/C20H19FN4O6S3/c21-17-6-1-14(13-18(17)34(29,30)25-8-10-31-11-9-25)19(26)23-15-2-4-16(5-3-15)33(27,28)24-20-22-7-12-32-20/h1-7,12-13H,8-11H2,(H,22,24)(H,23,26)

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Potential Energy
Epot(MMFF94)=77.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.59 g/mol  logS: -4.9881  SlogP: 2.3562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300837  Sterimol/B1: 3.53265  Sterimol/B2: 4.16863  Sterimol/B3: 4.21196
  Sterimol/B4: 6.29756  Sterimol/L: 21.6151 
 
 Surface and Volume Properties
  Accessible surface: 721.281  Positive charged surface: 409.061  Negative charged surface: 312.221  Volume: 416.25
  Hydrophobic surface: 505.658  Hydrophilic surface: 215.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.