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CHEMDIV-ZINC06754920

 MMsINC code: MMs01016610
Type: Neutral
Formula: C19H21N3O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C19H21N3O3S/c1-12-13(2)22-18-8-5-15(11-17(12)18)19(23)21-10-9-14-3-6-16(7-4-14)26(20,24)25/h3-8,11,22H,9-10H2,1-2H3,(H,21,23)(H2,20,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -4.35075  SlogP: 2.40461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220271  Sterimol/B1: 2.03087  Sterimol/B2: 3.61498  Sterimol/B3: 3.6214
  Sterimol/B4: 6.875  Sterimol/L: 21.7757 
 
 Surface and Volume Properties
  Accessible surface: 651.628  Positive charged surface: 367.625  Negative charged surface: 278.197  Volume: 344.25
  Hydrophobic surface: 447.897  Hydrophilic surface: 203.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01016611
CHEMDIV-ZINC06754920