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CHEMDIV-ZINC06893587

 MMsINC code: MMs01055192
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc([nH]c1)C(=O)Nc1ccccc1CC
InChI:   InChI=1/C17H21N3O3S/c1-2-13-7-3-4-8-15(13)19-17(21)16-11-14(12-18-16)24(22,23)20-9-5-6-10-20/h3-4,7-8,11-12,18H,2,5-6,9-10H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -3.09264  SlogP: 2.61387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592747  Sterimol/B1: 2.56636  Sterimol/B2: 2.87236  Sterimol/B3: 5.69746
  Sterimol/B4: 7.4757  Sterimol/L: 17.0419 
 
 Surface and Volume Properties
  Accessible surface: 593.092  Positive charged surface: 363.613  Negative charged surface: 229.479  Volume: 322
  Hydrophobic surface: 441.033  Hydrophilic surface: 152.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.