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CHEMDIV-ZINC04919791

 MMsINC code: MMs00967287
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(ccc1OC)C)c1cccnc1
InChI:   InChI=1/C19H23N3O4S/c1-14-7-8-18(26-2)17(11-14)21-19(23)15-5-4-10-22(13-15)27(24,25)16-6-3-9-20-12-16/h3,6-9,11-12,15H,4-5,10,13H2,1-2H3,(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -2.86989  SlogP: 2.43802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616149  Sterimol/B1: 2.1409  Sterimol/B2: 2.79528  Sterimol/B3: 5.16969
  Sterimol/B4: 8.45317  Sterimol/L: 17.2016 
 
 Surface and Volume Properties
  Accessible surface: 649.336  Positive charged surface: 448.547  Negative charged surface: 200.789  Volume: 355.75
  Hydrophobic surface: 546.21  Hydrophilic surface: 103.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.