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ASINEX-ZINC00703594

 MMsINC code: MMs00149145
Type: Neutral
Formula: C20H16N4O2S
SMILES:   s1c(ccc1C)-c1n[nH]c(c1)C(=O)N\N=C\c1c2c(ccc1O)cccc2
InChI:   InChI=1/C20H16N4O2S/c1-12-6-9-19(27-12)16-10-17(23-22-16)20(26)24-21-11-15-14-5-3-2-4-13(14)7-8-18(15)25/h2-11,25H,1H3,(H,22,23)(H,24,26)/b21-11+

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Potential Energy
Epot(MMFF94)=105.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.44 g/mol  logS: -5.97416  SlogP: 4.06932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00151778  Sterimol/B1: 2.20079  Sterimol/B2: 2.50905  Sterimol/B3: 4.12999
  Sterimol/B4: 5.88325  Sterimol/L: 21.8187 
 
 Surface and Volume Properties
  Accessible surface: 646.594  Positive charged surface: 345.697  Negative charged surface: 290.824  Volume: 343.875
  Hydrophobic surface: 472.032  Hydrophilic surface: 174.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.