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ENAMINE-ZINC03372264

 MMsINC code: MMs01402528
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C(NCCc2ccc(OC)cc2)C)cc1
InChI:   InChI=1/C18H23N3O4S/c1-13(20-12-11-14-3-7-16(25-2)8-4-14)18(22)21-15-5-9-17(10-6-15)26(19,23)24/h3-10,13,20H,11-12H2,1-2H3,(H,21,22)(H2,19,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.78748  SlogP: 1.50187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349248  Sterimol/B1: 2.07253  Sterimol/B2: 3.27554  Sterimol/B3: 4.32837
  Sterimol/B4: 6.1402  Sterimol/L: 22.7265 
 
 Surface and Volume Properties
  Accessible surface: 666.788  Positive charged surface: 410.845  Negative charged surface: 255.942  Volume: 349.75
  Hydrophobic surface: 456.285  Hydrophilic surface: 210.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01402529
ENAMINE-ZINC03372264