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CHEMDIV-ZINC01514782

 MMsINC code: MMs00867199
Type: Neutral
Formula: C20H21N3O4S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C20H21N3O4S2/c21-13-17-16-3-1-2-4-18(16)28-20(17)22-19(24)14-5-7-15(8-6-14)29(25,26)23-9-11-27-12-10-23/h5-8H,1-4,9-12H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=91.1955 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: 0.031455  Sterimol/B1: 2.47018  Sterimol/B2: 3.35753  Sterimol/B3: 4.25661
  Sterimol/B4: 7.23034  Sterimol/L: 20.0679 
 
 Surface and Volume Properties
  Accessible surface: 664.674  Positive charged surface: 425.091  Negative charged surface: 239.583  Volume: 376.5
  Hydrophobic surface: 502.811  Hydrophilic surface: 161.863
 
 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.