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CHEMDIV-ZINC01245495

 MMsINC code: MMs00864749
Type: Ionized
Formula: C20H18N3O5S-
SMILES:   S1C(N(CC(=O)N)c2cc(ccc2)C)C(=O)N(Cc2cc(ccc2)C(=O)[O-])C1=O
InChI:   InChI=1/C20H19N3O5S/c1-12-4-2-7-15(8-12)22(11-16(21)24)18-17(25)23(20(28)29-18)10-13-5-3-6-14(9-13)19(26)27/h2-9,18H,10-11H2,1H3,(H2,21,24)(H,26,27)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.446 g/mol  logS: -5.59382  SlogP: 1.13832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117969  Sterimol/B1: 2.00973  Sterimol/B2: 4.12242  Sterimol/B3: 5.12898
  Sterimol/B4: 8.22399  Sterimol/L: 15.9145 
 
 Surface and Volume Properties
  Accessible surface: 641.08  Positive charged surface: 317.837  Negative charged surface: 323.243  Volume: 365.5
  Hydrophobic surface: 371.936  Hydrophilic surface: 269.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs00864748
CHEMDIV-ZINC01245495