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PUBCHEM-ZINC06047086

 MMsINC code: MMs03513140
Type: Neutral
Formula: C19H21N3O6S
SMILES:   s1c(C(=O)N(C)C)c(C)c(C(OCC)=O)c1NC(=O)Cc1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C19H21N3O6S/c1-5-28-19(25)15-11(2)16(18(24)21(3)4)29-17(15)20-14(23)10-12-6-8-13(9-7-12)22(26)27/h6-9H,5,10H2,1-4H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.458 g/mol  logS: -5.23405  SlogP: 3.02439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067372  Sterimol/B1: 2.40213  Sterimol/B2: 2.48207  Sterimol/B3: 5.08901
  Sterimol/B4: 12.3495  Sterimol/L: 16.5367 
 
 Surface and Volume Properties
  Accessible surface: 692.875  Positive charged surface: 431.379  Negative charged surface: 261.496  Volume: 369
  Hydrophobic surface: 502.602  Hydrophilic surface: 190.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.