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PUBCHEM-ZINC03084893

 MMsINC code: MMs02991519
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1
InChI:   InChI=1/C20H21N3O4S2/c21-13-17-16-6-1-2-7-18(16)28-20(17)22-19(24)14-4-3-5-15(12-14)29(25,26)23-8-10-27-11-9-23/h3-5,12H,1-2,6-11H2,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.537 g/mol  logS: -4.96466  SlogP: 2.77172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030033  Sterimol/B1: 2.51683  Sterimol/B2: 3.35774  Sterimol/B3: 3.94675
  Sterimol/B4: 8.20236  Sterimol/L: 19.5865 
 
 Surface and Volume Properties
  Accessible surface: 663.44  Positive charged surface: 422.88  Negative charged surface: 240.56  Volume: 376.375
  Hydrophobic surface: 502.167  Hydrophilic surface: 161.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.