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IBS-ZINC01748771

 MMsINC code: MMs01772537
Type: Neutral
Formula: C20H16N4O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C20H16N4O5S2/c25-17(9-11-24-18(26)15-3-1-2-4-16(15)19(24)27)22-13-5-7-14(8-6-13)31(28,29)23-20-21-10-12-30-20/h1-8,10,12H,9,11H2,(H,21,23)(H,22,25)

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Potential Energy
Epot(MMFF94)=54.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.503 g/mol  logS: -4.94629  SlogP: 2.5687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405839  Sterimol/B1: 3.44455  Sterimol/B2: 4.07833  Sterimol/B3: 4.50052
  Sterimol/B4: 6.08738  Sterimol/L: 21.035 
 
 Surface and Volume Properties
  Accessible surface: 687.874  Positive charged surface: 363.836  Negative charged surface: 324.039  Volume: 376.625
  Hydrophobic surface: 456.764  Hydrophilic surface: 231.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.