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CHEMBRIDGE-ZINC04749816

 MMsINC code: MMs00783412
Type: Neutral
Formula: C21H18N2O5S
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)c1cc(C)c([N+](=O)[O-])cc1)-c1ccccc1
InChI:   InChI=1/C21H18N2O5S/c1-3-28-21(25)16-12-18(14-7-5-4-6-8-14)29-20(16)22-19(24)15-9-10-17(23(26)27)13(2)11-15/h4-12H,3H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.45 g/mol  logS: -7.3747  SlogP: 5.06072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00566278  Sterimol/B1: 2.45959  Sterimol/B2: 2.48376  Sterimol/B3: 2.54952
  Sterimol/B4: 12.0161  Sterimol/L: 18.8015 
 
 Surface and Volume Properties
  Accessible surface: 684.449  Positive charged surface: 349.812  Negative charged surface: 334.637  Volume: 367.25
  Hydrophobic surface: 527.98  Hydrophilic surface: 156.469
 
 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.