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ASINEX-ZINC00837479

 MMsINC code: MMs00187187
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1
InChI:   InChI=1/C20H21N3O3S2/c21-13-17-16-8-5-9-18(16)27-20(17)22-19(24)14-6-4-7-15(12-14)28(25,26)23-10-2-1-3-11-23/h4,6-7,12H,1-3,5,8-11H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=84.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -4.91211  SlogP: 3.53532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334786  Sterimol/B1: 2.48654  Sterimol/B2: 3.51196  Sterimol/B3: 4.32225
  Sterimol/B4: 8.13757  Sterimol/L: 19.2334 
 
 Surface and Volume Properties
  Accessible surface: 658.955  Positive charged surface: 406.704  Negative charged surface: 252.251  Volume: 367.5
  Hydrophobic surface: 508.131  Hydrophilic surface: 150.824
 
 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.