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NANOSIN-ZINC01195267

 MMsINC code: MMs02193581
Type: Neutral
Formula: C21H25N3O3S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CCC)CCC)cc1
InChI:   InChI=1/C21H25N3O3S2/c1-3-12-24(13-4-2)29(26,27)16-10-8-15(9-11-16)20(25)23-21-18(14-22)17-6-5-7-19(17)28-21/h8-11H,3-7,12-13H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.581 g/mol  logS: -5.21592  SlogP: 4.17142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043835  Sterimol/B1: 2.04169  Sterimol/B2: 2.63457  Sterimol/B3: 5.59349
  Sterimol/B4: 7.97929  Sterimol/L: 20.9507 
 
 Surface and Volume Properties
  Accessible surface: 705.666  Positive charged surface: 432.724  Negative charged surface: 272.942  Volume: 400.375
  Hydrophobic surface: 508.921  Hydrophilic surface: 196.745
 
 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.