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IFLAB-ZINC04148361

 MMsINC code: MMs02022490
Type: Neutral
Formula: C18H21N3O3S2
SMILES:   s1cccc1C1N(N=C(C1)c1cc(NS(=O)(=O)CC)ccc1)C(=O)CC
InChI:   InChI=1/C18H21N3O3S2/c1-3-18(22)21-16(17-9-6-10-25-17)12-15(19-21)13-7-5-8-14(11-13)20-26(23,24)4-2/h5-11,16,20H,3-4,12H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=65.2849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.516 g/mol  logS: -3.94271  SlogP: 3.6929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139452  Sterimol/B1: 2.46937  Sterimol/B2: 3.32596  Sterimol/B3: 5.48638
  Sterimol/B4: 9.0536  Sterimol/L: 15.8617 
 
 Surface and Volume Properties
  Accessible surface: 650.059  Positive charged surface: 377.856  Negative charged surface: 272.203  Volume: 351.875
  Hydrophobic surface: 494.033  Hydrophilic surface: 156.026
 
 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.