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PUBCHEM-ZINC02983968

 MMsINC code: MMs02974410
Type: Neutral
Formula: C27H24N2O4S
SMILES:   S=C(Nc1cc(C)c(cc1)C1=Cc2c(OC1=O)cccc2)NC(=O)c1cc(OC(C)C)ccc1
InChI:   InChI=1/C27H24N2O4S/c1-16(2)32-21-9-6-8-19(14-21)25(30)29-27(34)28-20-11-12-22(17(3)13-20)23-15-18-7-4-5-10-24(18)33-26(23)31/h4-16H,1-3H3,(H2,28,29,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.565 g/mol  logS: -9.16069  SlogP: 5.36862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191415  Sterimol/B1: 2.38554  Sterimol/B2: 2.40471  Sterimol/B3: 4.89993
  Sterimol/B4: 6.95886  Sterimol/L: 25.1421 
 
 Surface and Volume Properties
  Accessible surface: 777.429  Positive charged surface: 439.066  Negative charged surface: 338.362  Volume: 442.375
  Hydrophobic surface: 572.921  Hydrophilic surface: 204.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.