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PUBCHEM-ZINC00603886

 MMsINC code: MMs02711552
Type: Neutral
Formula: C26H23N3O4S
SMILES:   S1(=O)(=O)N(CCC1)Cc1cc(cc(c1)Cc1ccccc1)C(=O)c1ncc2c(nccc2)c1
O
InChI:   InChI=1/C26H23N3O4S/c30-25(24-26(31)23-21(16-28-24)8-4-9-27-23)22-14-19(12-18-6-2-1-3-7-18)13-20(15-22)17-29-10-5-11-34(29,32)33/h1-4,6-9,13-16,31H,5,10-12,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.553 g/mol  logS: -4.90365  SlogP: 3.95907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895453  Sterimol/B1: 2.34242  Sterimol/B2: 2.87195  Sterimol/B3: 4.88831
  Sterimol/B4: 11.4378  Sterimol/L: 18.1826 
 
 Surface and Volume Properties
  Accessible surface: 728.095  Positive charged surface: 462.119  Negative charged surface: 261.41  Volume: 435.125
  Hydrophobic surface: 561.721  Hydrophilic surface: 166.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.