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PUBCHEM-ZINC02153612

 MMsINC code: MMs02877222
Type: Neutral
Formula: C20H20N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(NC(=O)CCC)ccc2)cc1
InChI:   InChI=1/C20H20N4O4S2/c1-2-4-18(25)22-16-6-3-5-14(13-16)19(26)23-15-7-9-17(10-8-15)30(27,28)24-20-21-11-12-29-20/h3,5-13H,2,4H2,1H3,(H,21,24)(H,22,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=76.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.536 g/mol  logS: -5.41452  SlogP: 3.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267202  Sterimol/B1: 2.97223  Sterimol/B2: 3.71289  Sterimol/B3: 4.20639
  Sterimol/B4: 8.82494  Sterimol/L: 20.8816 
 
 Surface and Volume Properties
  Accessible surface: 708.124  Positive charged surface: 409.281  Negative charged surface: 298.843  Volume: 383.875
  Hydrophobic surface: 488.782  Hydrophilic surface: 219.342
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.