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PUBCHEM-ZINC00702506

 MMsINC code: MMs02731249
Type: Neutral
Formula: C25H26N2O3S
SMILES:   s1c2c(CCCC2)c(C(=O)NCCc2ccccc2)c1NC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C25H26N2O3S/c1-30-19-11-7-10-18(16-19)23(28)27-25-22(20-12-5-6-13-21(20)31-25)24(29)26-15-14-17-8-3-2-4-9-17/h2-4,7-11,16H,5-6,12-15H2,1H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.56 g/mol  logS: -6.43457  SlogP: 4.86021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305892  Sterimol/B1: 2.83247  Sterimol/B2: 3.98841  Sterimol/B3: 6.75151
  Sterimol/B4: 9.61649  Sterimol/L: 18.8252 
 
 Surface and Volume Properties
  Accessible surface: 757.047  Positive charged surface: 486.803  Negative charged surface: 270.244  Volume: 419.375
  Hydrophobic surface: 679.463  Hydrophilic surface: 77.584
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.