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CHEMBRIDGE-ZINC01161777

 MMsINC code: MMs00676234
Type: Neutral
Formula: C25H20N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(N2C(=O)C(CC2=O)Cc2ccccc2)cc1)C
InChI:   InChI=1/C25H20N2O2S/c1-16-7-12-21-22(13-16)30-24(26-21)18-8-10-20(11-9-18)27-23(28)15-19(25(27)29)14-17-5-3-2-4-6-17/h2-13,19H,14-15H2,1H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.513 g/mol  logS: -7.32959  SlogP: 5.39389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302122  Sterimol/B1: 2.87075  Sterimol/B2: 3.83352  Sterimol/B3: 5.00107
  Sterimol/B4: 6.06344  Sterimol/L: 21.1617 
 
 Surface and Volume Properties
  Accessible surface: 693.171  Positive charged surface: 373.317  Negative charged surface: 319.854  Volume: 391
  Hydrophobic surface: 609.801  Hydrophilic surface: 83.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.