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ENAMINE-ZINC03214433

 MMsINC code: MMs01308918
Type: Neutral
Formula: C32H28N4O3S
SMILES:   S(=O)(=O)(N1NC(=CC1c1cn(nc1-c1ccccc1)-c1ccccc1)c1ccc(OC)cc1)
c1ccc(cc1)C
InChI:   InChI=1/C32H28N4O3S/c1-23-13-19-28(20-14-23)40(37,38)36-31(21-30(33-36)24-15-17-27(39-2)18-16-24)29-22-35(26-11-7-4-8-12-26)34-32(29)25-9-5-3-6-10-25/h3-22,31,33H,1-2H3/t31-/m0/s1

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Potential Energy
Epot(MMFF94)=180.009 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: 0.239411  Sterimol/B1: 2.35264  Sterimol/B2: 5.49717  Sterimol/B3: 5.83913
  Sterimol/B4: 12.6361  Sterimol/L: 17.6101 
 
 Surface and Volume Properties
  Accessible surface: 800.268  Positive charged surface: 448.644  Negative charged surface: 351.625  Volume: 516.625
  Hydrophobic surface: 701.953  Hydrophilic surface: 98.315
 
 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.