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ENAMINE-ZINC02626241

 MMsINC code: MMs01258971
Type: Neutral
Formula: C22H17N3O3S2
SMILES:   s1c2c(nc1NC(=O)c1cc(S(=O)(=O)N3CCc4c3cccc4)ccc1)cccc2
InChI:   InChI=1/C22H17N3O3S2/c26-21(24-22-23-18-9-2-4-11-20(18)29-22)16-7-5-8-17(14-16)30(27,28)25-13-12-15-6-1-3-10-19(15)25/h1-11,14H,12-13H2,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.528 g/mol  logS: -6.56301  SlogP: 4.29997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457384  Sterimol/B1: 2.52322  Sterimol/B2: 3.37351  Sterimol/B3: 4.92318
  Sterimol/B4: 9.7452  Sterimol/L: 19.0683 
 
 Surface and Volume Properties
  Accessible surface: 667.328  Positive charged surface: 346.519  Negative charged surface: 320.809  Volume: 380.25
  Hydrophobic surface: 541.388  Hydrophilic surface: 125.94
 
 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.