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PUBCHEM-ZINC01059454

 MMsINC code: MMs02762367
Type: Neutral
Formula: C23H19ClN4O5S
SMILES:   Clc1ccc(S(=O)(=O)Nc2nc3c(nc2NCc2cc4OCOc4cc2)cc(OC)cc3)cc1
InChI:   InChI=1/C23H19ClN4O5S/c1-31-16-5-8-18-19(11-16)27-22(25-12-14-2-9-20-21(10-14)33-13-32-20)23(26-18)28-34(29,30)17-6-3-15(24)4-7-17/h2-11H,12-13H2,1H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.947 g/mol  logS: -5.27257  SlogP: 4.6998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071886  Sterimol/B1: 2.4616  Sterimol/B2: 4.18808  Sterimol/B3: 5.10669
  Sterimol/B4: 11.7231  Sterimol/L: 18.0321 
 
 Surface and Volume Properties
  Accessible surface: 749.169  Positive charged surface: 428.353  Negative charged surface: 320.816  Volume: 420
  Hydrophobic surface: 559.422  Hydrophilic surface: 189.747
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.