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PUBCHEM-ZINC05118767

 MMsINC code: MMs03205326
Type: Ionized
Formula: C20H22N3O5S+
SMILES:   s1cccc1/C(/O)=C\1/C(N(CCC[NH+](C)C)C(=O)C/1=O)c1cc([N+](=O)[
O-])ccc1
InChI:   InChI=1/C20H21N3O5S/c1-21(2)9-5-10-22-17(13-6-3-7-14(12-13)23(27)28)16(19(25)20(22)26)18(24)15-8-4-11-29-15/h3-4,6-8,11-12,17,24H,5,9-10H2,1-2H3/p+1/b18-16-/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.478 g/mol  logS: -4.53477  SlogP: 1.7081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130442  Sterimol/B1: 3.54843  Sterimol/B2: 5.16222  Sterimol/B3: 5.96363
  Sterimol/B4: 6.70218  Sterimol/L: 15.5218 
 
 Surface and Volume Properties
  Accessible surface: 631.116  Positive charged surface: 377.513  Negative charged surface: 253.602  Volume: 381.25
  Hydrophobic surface: 376.316  Hydrophilic surface: 254.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03205317
PUBCHEM-ZINC05118767