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CHEMDIV-ZINC06893588

 MMsINC code: MMs01055193
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc([nH]c1)C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C17H21N3O3S/c1-2-13-5-7-14(8-6-13)19-17(21)16-11-15(12-18-16)24(22,23)20-9-3-4-10-20/h5-8,11-12,18H,2-4,9-10H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -3.40609  SlogP: 2.61387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05733  Sterimol/B1: 2.80412  Sterimol/B2: 3.70548  Sterimol/B3: 4.6753
  Sterimol/B4: 6.18305  Sterimol/L: 18.8096 
 
 Surface and Volume Properties
  Accessible surface: 610.208  Positive charged surface: 377.588  Negative charged surface: 232.62  Volume: 322.25
  Hydrophobic surface: 436.614  Hydrophilic surface: 173.594
 
 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.