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IBS-ZINC02195185

 MMsINC code: MMs01798617
Type: Neutral
Formula: C22H20ClN5O3S
SMILES:   Clc1cc(OC)c(NC(=O)CSc2nnc(n2Cc2occc2)-c2cccnc2)cc1C
InChI:   InChI=1/C22H20ClN5O3S/c1-14-9-18(19(30-2)10-17(14)23)25-20(29)13-32-22-27-26-21(15-5-3-7-24-11-15)28(22)12-16-6-4-8-31-16/h3-11H,12-13H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.953 g/mol  logS: -7.38909  SlogP: 4.94902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596956  Sterimol/B1: 2.50857  Sterimol/B2: 2.8424  Sterimol/B3: 6.60719
  Sterimol/B4: 7.49666  Sterimol/L: 21.4571 
 
 Surface and Volume Properties
  Accessible surface: 736.87  Positive charged surface: 427.268  Negative charged surface: 309.602  Volume: 416.375
  Hydrophobic surface: 599.083  Hydrophilic surface: 137.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.