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IBS-ZINC01059154

 MMsINC code: MMs01760609
Type: Neutral
Formula: C23H20N4O4S
SMILES:   S(=O)(=O)(Nc1nc2c(nc1Nc1cc3OCCOc3cc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C23H20N4O4S/c1-15-6-9-17(10-7-15)32(28,29)27-23-22(25-18-4-2-3-5-19(18)26-23)24-16-8-11-20-21(14-16)31-13-12-30-20/h2-11,14H,12-13H2,1H3,(H,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.503 g/mol  logS: -5.31228  SlogP: 4.25382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142789  Sterimol/B1: 2.32044  Sterimol/B2: 4.87382  Sterimol/B3: 6.96459
  Sterimol/B4: 7.72581  Sterimol/L: 18.0562 
 
 Surface and Volume Properties
  Accessible surface: 689.911  Positive charged surface: 412.823  Negative charged surface: 277.088  Volume: 393.625
  Hydrophobic surface: 554.102  Hydrophilic surface: 135.809
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.