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CHEMDIV-ZINC02923184

 MMsINC code: MMs00891733
Type: Neutral
Formula: C25H31N3O5S
SMILES:   S(=O)(=O)(N(CCCC)CC)c1cc2c(NC(=O)C=C2C(=O)NCc2ccccc2OCC)cc1
InChI:   InChI=1/C25H31N3O5S/c1-4-7-14-28(5-2)34(31,32)19-12-13-22-20(15-19)21(16-24(29)27-22)25(30)26-17-18-10-8-9-11-23(18)33-6-3/h8-13,15-16H,4-7,14,17H2,1-3H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.605 g/mol  logS: -5.82781  SlogP: 3.8143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136719  Sterimol/B1: 2.48515  Sterimol/B2: 4.13853  Sterimol/B3: 6.56696
  Sterimol/B4: 9.43057  Sterimol/L: 19.1097 
 
 Surface and Volume Properties
  Accessible surface: 772.484  Positive charged surface: 480.501  Negative charged surface: 291.983  Volume: 458.625
  Hydrophobic surface: 560.667  Hydrophilic surface: 211.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.