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IBS-ZINC05499479

 MMsINC code: MMs01953814
Type: Neutral
Formula: C20H16ClN5OS
SMILES:   Clc1cc(NC(=O)CSc2ncnc3n(ncc23)-c2ccc(cc2)C)ccc1
InChI:   InChI=1/C20H16ClN5OS/c1-13-5-7-16(8-6-13)26-19-17(10-24-26)20(23-12-22-19)28-11-18(27)25-15-4-2-3-14(21)9-15/h2-10,12H,11H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=105.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.901 g/mol  logS: -7.59013  SlogP: 4.50812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00776855  Sterimol/B1: 2.72974  Sterimol/B2: 3.0942  Sterimol/B3: 3.94535
  Sterimol/B4: 4.73169  Sterimol/L: 22.9181 
 
 Surface and Volume Properties
  Accessible surface: 681.834  Positive charged surface: 379.031  Negative charged surface: 296.832  Volume: 364.375
  Hydrophobic surface: 545.86  Hydrophilic surface: 135.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.