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CHEMDIV-ZINC02921179

 MMsINC code: MMs00891315
Type: Neutral
Formula: C25H25N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc
1
InChI:   InChI=1/C25H25N3O6S/c1-33-20-11-9-19(10-12-20)26-25(30)22-7-2-3-8-23(22)27-24(29)18-5-4-6-21(17-18)35(31,32)28-13-15-34-16-14-28/h2-12,17H,13-16H2,1H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.556 g/mol  logS: -5.58028  SlogP: 3.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251264  Sterimol/B1: 2.35011  Sterimol/B2: 3.54701  Sterimol/B3: 3.94866
  Sterimol/B4: 11.8255  Sterimol/L: 20.063 
 
 Surface and Volume Properties
  Accessible surface: 779.609  Positive charged surface: 498.15  Negative charged surface: 281.459  Volume: 443.875
  Hydrophobic surface: 645.004  Hydrophilic surface: 134.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.