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ASINEX-ZINC01364366

 MMsINC code: MMs00248019
Type: Neutral
Formula: C21H25N3O3S2
SMILES:   s1cccc1-c1nc(on1)C1CCCN(S(=O)(=O)c2ccc(cc2)C(C)(C)C)C1
InChI:   InChI=1/C21H25N3O3S2/c1-21(2,3)16-8-10-17(11-9-16)29(25,26)24-12-4-6-15(14-24)20-22-19(23-27-20)18-7-5-13-28-18/h5,7-11,13,15H,4,6,12,14H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=83.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.581 g/mol  logS: -6.99573  SlogP: 4.6639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889755  Sterimol/B1: 3.87991  Sterimol/B2: 3.92071  Sterimol/B3: 4.93086
  Sterimol/B4: 8.83031  Sterimol/L: 17.6117 
 
 Surface and Volume Properties
  Accessible surface: 686.455  Positive charged surface: 379.043  Negative charged surface: 307.412  Volume: 392.5
  Hydrophobic surface: 526.801  Hydrophilic surface: 159.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.