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ENAMINE-ZINC03260633

 MMsINC code: MMs01336546
Type: Neutral
Formula: C32H28N4O3S
SMILES:   S(=O)(=O)(N1NC(=CC1c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1)c1ccc(cc1
)C)c1ccccc1
InChI:   InChI=1/C32H28N4O3S/c1-23-13-15-24(16-14-23)30-21-31(36(33-30)40(37,38)28-11-7-4-8-12-28)29-22-35(26-9-5-3-6-10-26)34-32(29)25-17-19-27(39-2)20-18-25/h3-22,31,33H,1-2H3/t31-/m0/s1

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Potential Energy
Epot(MMFF94)=176.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.667 g/mol  logS: -8.14356  SlogP: 6.24312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269716  Sterimol/B1: 3.20081  Sterimol/B2: 6.27276  Sterimol/B3: 7.60404
  Sterimol/B4: 10.6649  Sterimol/L: 17.1238 
 
 Surface and Volume Properties
  Accessible surface: 814.256  Positive charged surface: 458.288  Negative charged surface: 355.969  Volume: 514.875
  Hydrophobic surface: 716.839  Hydrophilic surface: 97.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.