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PUBCHEM-ZINC00654137

 MMsINC code: MMs02721110
Type: Neutral
Formula: C25H25N3O7S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2ccccc2)CC1C(=O)Nc1ccccc1C(OC)=O)c
1ccccc1
InChI:   InChI=1/C25H25N3O7S2/c1-35-25(30)21-14-8-9-15-22(21)26-24(29)23-18-27(36(31,32)19-10-4-2-5-11-19)16-17-28(23)37(33,34)20-12-6-3-7-13-20/h2-15,23H,16-18H2,1H3,(H,26,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.621 g/mol  logS: -5.53334  SlogP: 2.1757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106054  Sterimol/B1: 2.29523  Sterimol/B2: 4.61284  Sterimol/B3: 4.92153
  Sterimol/B4: 13.8855  Sterimol/L: 16.0553 
 
 Surface and Volume Properties
  Accessible surface: 741.864  Positive charged surface: 436.42  Negative charged surface: 305.443  Volume: 465.375
  Hydrophobic surface: 597.497  Hydrophilic surface: 144.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.