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ASINEX-ZINC00854160

 MMsINC code: MMs00194293
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1
InChI:   InChI=1/C20H21N3O3S2/c21-13-17-16-8-1-2-9-18(16)27-20(17)22-19(24)14-6-5-7-15(12-14)28(25,26)23-10-3-4-11-23/h5-7,12H,1-4,8-11H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=65.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.22556  SlogP: 3.53532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455963  Sterimol/B1: 2.47426  Sterimol/B2: 3.94492  Sterimol/B3: 4.43753
  Sterimol/B4: 7.6509  Sterimol/L: 18.8724 
 
 Surface and Volume Properties
  Accessible surface: 657.357  Positive charged surface: 405.675  Negative charged surface: 251.682  Volume: 369.875
  Hydrophobic surface: 504.336  Hydrophilic surface: 153.021
 
 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.