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CHEMDIV-ZINC00645581

 MMsINC code: MMs00856400
Type: Neutral
Formula: C23H18N6O3S
SMILES:   s1cccc1-c1nc2n(n1)C(C(C(=O)Nc1cccnc1)=C(N2)C)c1cc2OCOc2cc1
InChI:   InChI=1/C23H18N6O3S/c1-13-19(22(30)26-15-4-2-8-24-11-15)20(14-6-7-16-17(10-14)32-12-31-16)29-23(25-13)27-21(28-29)18-5-3-9-33-18/h2-11,20H,12H2,1H3,(H,26,30)(H,25,27,28)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=119.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.502 g/mol  logS: -5.78225  SlogP: 4.1534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098294  Sterimol/B1: 2.38456  Sterimol/B2: 3.5116  Sterimol/B3: 5.35198
  Sterimol/B4: 11.1346  Sterimol/L: 19.3574 
 
 Surface and Volume Properties
  Accessible surface: 704.828  Positive charged surface: 422.25  Negative charged surface: 282.579  Volume: 404.75
  Hydrophobic surface: 542.496  Hydrophilic surface: 162.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.