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PUBCHEM-ZINC04035906

 MMsINC code: MMs03087898
Type: Neutral
Formula: C25H34N4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(N2CCCCC2)c([N+](=O)[O-])cc1)c1ccc(c
c1)C(C)(C)C
InChI:   InChI=1/C25H34N4O4S/c1-25(2,3)20-7-10-22(11-8-20)34(32,33)28-17-15-26(16-18-28)21-9-12-23(29(30)31)24(19-21)27-13-5-4-6-14-27/h7-12,19H,4-6,13-18H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.637 g/mol  logS: -6.6604  SlogP: 4.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130253  Sterimol/B1: 3.03113  Sterimol/B2: 3.43122  Sterimol/B3: 6.81711
  Sterimol/B4: 8.16636  Sterimol/L: 18.2726 
 
 Surface and Volume Properties
  Accessible surface: 753.73  Positive charged surface: 488.267  Negative charged surface: 265.463  Volume: 458
  Hydrophobic surface: 557.056  Hydrophilic surface: 196.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.