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IBS-ZINC05500058

 MMsINC code: MMs01953944
Type: Neutral
Formula: C20H16ClN5OS
SMILES:   Clc1cc(NC(=O)CSc2ncnc3n(ncc23)-c2ccccc2)c(cc1)C
InChI:   InChI=1/C20H16ClN5OS/c1-13-7-8-14(21)9-17(13)25-18(27)11-28-20-16-10-24-26(19(16)22-12-23-20)15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=107.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.901 g/mol  logS: -7.27668  SlogP: 4.50812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00750491  Sterimol/B1: 2.14557  Sterimol/B2: 2.51357  Sterimol/B3: 3.01194
  Sterimol/B4: 7.96742  Sterimol/L: 21.4836 
 
 Surface and Volume Properties
  Accessible surface: 667.04  Positive charged surface: 367.198  Negative charged surface: 294.974  Volume: 363.25
  Hydrophobic surface: 542.563  Hydrophilic surface: 124.477
 
 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.