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PUBCHEM-ZINC00971338

 MMsINC code: MMs02746638
Type: Neutral
Formula: C23H23N3O5S
SMILES:   S1C(CC#N)=C(C(OC)=O)C(C(C(=O)Nc2ccccc2O)=C1OCC)c1n(ccc1)C
InChI:   InChI=1/C23H23N3O5S/c1-4-31-23-20(21(28)25-14-8-5-6-10-16(14)27)18(15-9-7-13-26(15)2)19(22(29)30-3)17(32-23)11-12-24/h5-10,13,18,27H,4,11H2,1-3H3,(H,25,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.519 g/mol  logS: -4.19752  SlogP: 4.14788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182364  Sterimol/B1: 2.54476  Sterimol/B2: 4.07062  Sterimol/B3: 5.96849
  Sterimol/B4: 10.7216  Sterimol/L: 16.0454 
 
 Surface and Volume Properties
  Accessible surface: 691.374  Positive charged surface: 437.411  Negative charged surface: 253.963  Volume: 411.5
  Hydrophobic surface: 489.931  Hydrophilic surface: 201.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.