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IFLAB-ZINC02695003

 MMsINC code: MMs01994883
Type: Neutral
Formula: C22H25N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H25N3O3S2/c1-22(2,3)16-8-6-15(7-9-16)20(26)24-21-23-18-11-10-17(14-19(18)29-21)30(27,28)25-12-4-5-13-25/h6-11,14H,4-5,12-13H2,1-3H3,(H,23,24,26)

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Potential Energy
Epot(MMFF94)=80.5096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.592 g/mol  logS: -7.12724  SlogP: 4.6306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379759  Sterimol/B1: 3.57667  Sterimol/B2: 3.94839  Sterimol/B3: 4.81724
  Sterimol/B4: 4.8738  Sterimol/L: 21.6527 
 
 Surface and Volume Properties
  Accessible surface: 713.448  Positive charged surface: 422.348  Negative charged surface: 291.1  Volume: 404.875
  Hydrophobic surface: 533.717  Hydrophilic surface: 179.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.