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PUBCHEM-ZINC04818915

 MMsINC code: MMs03174840
Type: Ionized
Formula: C19H20N3O5S+
SMILES:   s1cccc1C(=O)C1C(N(CC[NH+](C)C)C(=O)C1=O)c1cc([N+](=O)[O-])cc
c1
InChI:   InChI=1/C19H19N3O5S/c1-20(2)8-9-21-16(12-5-3-6-13(11-12)22(26)27)15(18(24)19(21)25)17(23)14-7-4-10-28-14/h3-7,10-11,15-16H,8-9H2,1-2H3/p+1/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -4.23134  SlogP: 0.8478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147679  Sterimol/B1: 3.91021  Sterimol/B2: 4.68351  Sterimol/B3: 5.54627
  Sterimol/B4: 7.08516  Sterimol/L: 15.669 
 
 Surface and Volume Properties
  Accessible surface: 613.508  Positive charged surface: 347.02  Negative charged surface: 266.489  Volume: 360.625
  Hydrophobic surface: 377.978  Hydrophilic surface: 235.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03174839
PUBCHEM-ZINC04818915