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IBS-ZINC03639655

 MMsINC code: MMs01870770
Type: Neutral
Formula: C22H17N3O3S
SMILES:   S\1c2n(c3c(n2)cccc3)C(=O)/C/1=C/c1c2c(n(c1)CC(OCC)=O)cccc2
InChI:   InChI=1/C22H17N3O3S/c1-2-28-20(26)13-24-12-14(15-7-3-5-9-17(15)24)11-19-21(27)25-18-10-6-4-8-16(18)23-22(25)29-19/h3-12H,2,13H2,1H3/b19-11-

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Potential Energy
Epot(MMFF94)=98.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.462 g/mol  logS: -6.52073  SlogP: 4.6075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0250184  Sterimol/B1: 2.28581  Sterimol/B2: 2.64583  Sterimol/B3: 3.85906
  Sterimol/B4: 10.8419  Sterimol/L: 19.0616 
 
 Surface and Volume Properties
  Accessible surface: 663.963  Positive charged surface: 360.013  Negative charged surface: 298.452  Volume: 367.75
  Hydrophobic surface: 520.564  Hydrophilic surface: 143.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.