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PUBCHEM-ZINC02938761

 MMsINC code: MMs02962970
Type: Neutral
Formula: C25H28N2O5S
SMILES:   S(=O)(=O)(NC(CC(=O)NCc1ccc(cc1)C)c1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C25H28N2O5S/c1-18-4-6-19(7-5-18)17-26-25(28)16-24(20-8-10-21(31-2)11-9-20)27-33(29,30)23-14-12-22(32-3)13-15-23/h4-15,24,27H,16-17H2,1-3H3,(H,26,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.574 g/mol  logS: -5.38783  SlogP: 4.10022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10888  Sterimol/B1: 2.64585  Sterimol/B2: 3.90168  Sterimol/B3: 5.51555
  Sterimol/B4: 11.7979  Sterimol/L: 19.4788 
 
 Surface and Volume Properties
  Accessible surface: 777.775  Positive charged surface: 510.017  Negative charged surface: 267.758  Volume: 444.125
  Hydrophobic surface: 661.497  Hydrophilic surface: 116.278
 
 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.