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PUBCHEM-ZINC01361981

 MMsINC code: MMs02799666
Type: Neutral
Formula: C25H35N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(C(=O)NC(C)(C)C)c2cc(OC)c(OC)cc2)
cc1
InChI:   InChI=1/C25H35N3O5S/c1-25(2,3)27-24(29)23(18-9-14-21(32-4)22(17-18)33-5)26-19-10-12-20(13-11-19)34(30,31)28-15-7-6-8-16-28/h9-14,17,23,26H,6-8,15-16H2,1-5H3,(H,27,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.637 g/mol  logS: -4.87191  SlogP: 4.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11632  Sterimol/B1: 2.47963  Sterimol/B2: 4.48108  Sterimol/B3: 5.9065
  Sterimol/B4: 10.6235  Sterimol/L: 19.2405 
 
 Surface and Volume Properties
  Accessible surface: 802.302  Positive charged surface: 569.314  Negative charged surface: 232.988  Volume: 468.875
  Hydrophobic surface: 659.084  Hydrophilic surface: 143.218
 
 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.