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PUBCHEM-ZINC04845824

 MMsINC code: MMs03178472
Type: Neutral
Formula: C20H23N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1CC)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C20H23N3O5S/c1-2-17-5-3-4-14-22(17)29(27,28)19-12-8-16(9-13-19)21-20(24)15-6-10-18(11-7-15)23(25)26/h6-13,17H,2-5,14H2,1H3,(H,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.486 g/mol  logS: -5.34179  SlogP: 3.8003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803332  Sterimol/B1: 2.32951  Sterimol/B2: 4.56933  Sterimol/B3: 4.70939
  Sterimol/B4: 7.33602  Sterimol/L: 18.5312 
 
 Surface and Volume Properties
  Accessible surface: 644.061  Positive charged surface: 348.217  Negative charged surface: 295.844  Volume: 366.625
  Hydrophobic surface: 452.282  Hydrophilic surface: 191.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.