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PHARMEK-ZINC01854054

 MMsINC code: MMs02623198
Type: Neutral
Formula: C32H27N3O2S
SMILES:   S1CC(O)=Nc2n(nc(c2C1c1ccc(OCc2ccccc2)cc1)-c1ccccc1)-c1ccc(cc
1)C
InChI:   InChI=1/C32H27N3O2S/c1-22-12-16-26(17-13-22)35-32-29(30(34-35)24-10-6-3-7-11-24)31(38-21-28(36)33-32)25-14-18-27(19-15-25)37-20-23-8-4-2-5-9-23/h2-19,31H,20-21H2,1H3,(H,33,36)/t31-/m1/s1

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Potential Energy
Epot(MMFF94)=223.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.653 g/mol  logS: -9.53974  SlogP: 8.21282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655269  Sterimol/B1: 2.6473  Sterimol/B2: 3.22515  Sterimol/B3: 5.73396
  Sterimol/B4: 9.01364  Sterimol/L: 22.1786 
 
 Surface and Volume Properties
  Accessible surface: 772.07  Positive charged surface: 449.505  Negative charged surface: 322.565  Volume: 492.5
  Hydrophobic surface: 665.293  Hydrophilic surface: 106.777
 
 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.