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CHEMSTAR-ZINC02994385

 MMsINC code: MMs01082619
Type: Neutral
Formula: C27H24N2O3S
SMILES:   S(=O)(=O)(Nc1ccc(cc1C)C)c1ccc(NC(=O)\C=C\c2c3c(ccc2)cccc3)cc
1
InChI:   InChI=1/C27H24N2O3S/c1-19-10-16-26(20(2)18-19)29-33(31,32)24-14-12-23(13-15-24)28-27(30)17-11-22-8-5-7-21-6-3-4-9-25(21)22/h3-18,29H,1-2H3,(H,28,30)/b17-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.566 g/mol  logS: -8.0348  SlogP: 5.90934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546809  Sterimol/B1: 2.18588  Sterimol/B2: 3.99856  Sterimol/B3: 4.84708
  Sterimol/B4: 9.8338  Sterimol/L: 18.4229 
 
 Surface and Volume Properties
  Accessible surface: 747.882  Positive charged surface: 384.845  Negative charged surface: 353.241  Volume: 435.375
  Hydrophobic surface: 628.354  Hydrophilic surface: 119.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.