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IBS-ZINC05346217

 MMsINC code: MMs01941840
Type: Neutral
Formula: C22H16N4O2S
SMILES:   s1cccc1-c1nc2n(n1)C=NC=1OC3=C(C(C=12)c1ccccc1)C(=O)CCC3
InChI:   InChI=1/C22H16N4O2S/c27-14-8-4-9-15-18(14)17(13-6-2-1-3-7-13)19-21-24-20(16-10-5-11-29-16)25-26(21)12-23-22(19)28-15/h1-3,5-7,10-12,17H,4,8-9H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=84.9291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.462 g/mol  logS: -6.3757  SlogP: 4.3863  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138242  Sterimol/B1: 2.40533  Sterimol/B2: 3.03087  Sterimol/B3: 5.91479
  Sterimol/B4: 8.99036  Sterimol/L: 17.1114 
 
 Surface and Volume Properties
  Accessible surface: 621.665  Positive charged surface: 355.372  Negative charged surface: 266.294  Volume: 358.875
  Hydrophobic surface: 508.988  Hydrophilic surface: 112.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.