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ENAMINE-ZINC05938372

 MMsINC code: MMs01647418
Type: Ionized
Formula: C22H19N2O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)Cc1c2c3c(ccc2oc1)cccc3)C
InChI:   InChI=1/C22H20N2O4S/c1-14(15-6-9-18(10-7-15)29(23,26)27)24-21(25)12-17-13-28-20-11-8-16-4-2-3-5-19(16)22(17)20/h2-11,13-14H,12H2,1H3,(H3,23,24,25,26,27)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.47 g/mol  logS: -7.2618  SlogP: 4.07297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721262  Sterimol/B1: 2.08013  Sterimol/B2: 3.53593  Sterimol/B3: 4.312
  Sterimol/B4: 8.97056  Sterimol/L: 18.2678 
 
 Surface and Volume Properties
  Accessible surface: 661.891  Positive charged surface: 321.258  Negative charged surface: 323.689  Volume: 372.625
  Hydrophobic surface: 500.899  Hydrophilic surface: 160.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs01647417
ENAMINE-ZINC05938372