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CHEMDIV-ZINC04919449

 MMsINC code: MMs00967192
Type: Neutral
Formula: C18H27N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCCCC1)c1cccnc1
InChI:   InChI=1/C18H27N3O3S/c22-18(20-16-8-3-1-2-4-9-16)15-7-6-12-21(14-15)25(23,24)17-10-5-11-19-13-17/h5,10-11,13,15-16H,1-4,6-9,12,14H2,(H,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.498 g/mol  logS: -2.50809  SlogP: 2.3213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986566  Sterimol/B1: 2.45227  Sterimol/B2: 3.27685  Sterimol/B3: 5.18597
  Sterimol/B4: 7.83554  Sterimol/L: 16.0498 
 
 Surface and Volume Properties
  Accessible surface: 600.134  Positive charged surface: 424.521  Negative charged surface: 175.613  Volume: 344.25
  Hydrophobic surface: 496.84  Hydrophilic surface: 103.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.