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PUBCHEM-ZINC01973759

 MMsINC code: MMs02836062
Type: Neutral
Formula: C21H24N2O5S
SMILES:   s1c(C)c(-c2ccc([N+](=O)[O-])cc2)c(C(OCC)=O)c1NC(=O)C1CCCCC1
InChI:   InChI=1/C21H24N2O5S/c1-3-28-21(25)18-17(14-9-11-16(12-10-14)23(26)27)13(2)29-20(18)22-19(24)15-7-5-4-6-8-15/h9-12,15H,3-8H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -7.64544  SlogP: 5.32722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664294  Sterimol/B1: 2.1273  Sterimol/B2: 2.53096  Sterimol/B3: 5.54206
  Sterimol/B4: 10.3117  Sterimol/L: 19.2117 
 
 Surface and Volume Properties
  Accessible surface: 688.465  Positive charged surface: 410.594  Negative charged surface: 277.871  Volume: 383
  Hydrophobic surface: 533.81  Hydrophilic surface: 154.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.