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CHEMDIV-ZINC00837480

 MMsINC code: MMs00858912
Type: Neutral
Formula: C21H23N3O3S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(cc1)C
InChI:   InChI=1/C21H23N3O3S2/c1-14-8-9-15(12-19(14)29(26,27)24-10-3-2-4-11-24)20(25)23-21-17(13-22)16-6-5-7-18(16)28-21/h8-9,12H,2-7,10-11H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=105.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.565 g/mol  logS: -5.07258  SlogP: 3.84374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313129  Sterimol/B1: 2.57933  Sterimol/B2: 3.88179  Sterimol/B3: 3.90814
  Sterimol/B4: 7.23084  Sterimol/L: 19.9878 
 
 Surface and Volume Properties
  Accessible surface: 671.817  Positive charged surface: 412.25  Negative charged surface: 259.567  Volume: 386.875
  Hydrophobic surface: 519.463  Hydrophilic surface: 152.354
 
 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.