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CHEMBRIDGE-ZINC00951694

 MMsINC code: MMs00647859
Type: Neutral
Formula: C24H24N2O4S
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C24H24N2O4S/c1-29-17-12-10-16(11-13-17)25-23(28)21-19-8-3-4-9-20(19)31-24(21)26-22(27)15-6-5-7-18(14-15)30-2/h5-7,10-14H,3-4,8-9H2,1-2H3,(H,25,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.532 g/mol  logS: -6.47944  SlogP: 5.14864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427206  Sterimol/B1: 2.45148  Sterimol/B2: 2.56542  Sterimol/B3: 4.53179
  Sterimol/B4: 14.0084  Sterimol/L: 17.9581 
 
 Surface and Volume Properties
  Accessible surface: 713.333  Positive charged surface: 479.092  Negative charged surface: 234.24  Volume: 405.5
  Hydrophobic surface: 628.894  Hydrophilic surface: 84.439
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.