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IBS-ZINC02347278

 MMsINC code: MMs01839224
Type: Neutral
Formula: C20H17N5O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(ccc2O)C)cc1
InChI:   InChI=1/C20H17N5O4S2/c1-12-2-7-18(26)15(10-12)16-11-17(24-23-16)19(27)22-13-3-5-14(6-4-13)31(28,29)25-20-21-8-9-30-20/h2-11,26H,1H3,(H,21,25)(H,22,27)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.519 g/mol  logS: -5.58419  SlogP: 3.60032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284888  Sterimol/B1: 3.33235  Sterimol/B2: 3.45878  Sterimol/B3: 4.83192
  Sterimol/B4: 6.32783  Sterimol/L: 21.3518 
 
 Surface and Volume Properties
  Accessible surface: 699.867  Positive charged surface: 390.671  Negative charged surface: 309.195  Volume: 382
  Hydrophobic surface: 439.033  Hydrophilic surface: 260.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.