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IBS-ZINC06661157

 MMsINC code: MMs01961593
Type: Ionized
Formula: C19H20N3O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)c1cc2c([nH]c(C)c2C)cc1)C
InChI:   InChI=1/C19H21N3O3S/c1-11-12(2)21-18-9-6-15(10-17(11)18)19(23)22-13(3)14-4-7-16(8-5-14)26(20,24)25/h4-10,13H,1-3H3,(H4,20,21,22,23,24,25)/p-1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -4.64088  SlogP: 3.34284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792238  Sterimol/B1: 2.52162  Sterimol/B2: 4.12695  Sterimol/B3: 5.41383
  Sterimol/B4: 6.55408  Sterimol/L: 18.6205 
 
 Surface and Volume Properties
  Accessible surface: 635.513  Positive charged surface: 332.041  Negative charged surface: 298.421  Volume: 339.625
  Hydrophobic surface: 447.735  Hydrophilic surface: 187.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01961592
IBS-ZINC06661157