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IBS-ZINC04084553

 MMsINC code: MMs01879230
Type: Ionized
Formula: C22H21N2O4S-
SMILES:   S1C2N(C(C(=O)NC(Cc3ccccc3)C(=O)[O-])C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C22H22N2O4S/c1-22(2)17(24-19(26)14-10-6-7-11-15(14)20(24)29-22)18(25)23-16(21(27)28)12-13-8-4-3-5-9-13/h3-11,16-17,20H,12H2,1-2H3,(H,23,25)(H,27,28)/p-1/t16-,17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -5.48152  SlogP: 1.60787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184446  Sterimol/B1: 3.5095  Sterimol/B2: 4.70906  Sterimol/B3: 6.0749
  Sterimol/B4: 6.78936  Sterimol/L: 15.4172 
 
 Surface and Volume Properties
  Accessible surface: 628.475  Positive charged surface: 334.92  Negative charged surface: 293.556  Volume: 381.25
  Hydrophobic surface: 439.357  Hydrophilic surface: 189.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01879229
IBS-ZINC04084553