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PUBCHEM-ZINC03167971

 MMsINC code: MMs03004396
Type: Neutral
Formula: C24H22N4O5S
SMILES:   S(Cc1ccccc1)CC(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N\N=C\c1ccc
(O)cc1
InChI:   InChI=1/C24H22N4O5S/c29-21-12-6-17(7-13-21)14-25-27-24(31)22(16-34-15-18-4-2-1-3-5-18)26-23(30)19-8-10-20(11-9-19)28(32)33/h1-14,22,29H,15-16H2,(H,26,30)(H,27,31)/b25-14+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.529 g/mol  logS: -6.89878  SlogP: 3.7489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351526  Sterimol/B1: 2.69172  Sterimol/B2: 3.4112  Sterimol/B3: 3.78151
  Sterimol/B4: 12.8063  Sterimol/L: 20.6062 
 
 Surface and Volume Properties
  Accessible surface: 804.555  Positive charged surface: 429.664  Negative charged surface: 374.892  Volume: 433.25
  Hydrophobic surface: 557.442  Hydrophilic surface: 247.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.