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ASINEX-ZINC01324907

 MMsINC code: MMs00234796
Type: Neutral
Formula: C16H19N3O3S2
SMILES:   s1ccnc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1
InChI:   InChI=1/C16H19N3O3S2/c1-12-4-2-3-10-19(12)24(21,22)14-7-5-13(6-8-14)15(20)18-16-17-9-11-23-16/h5-9,11-12H,2-4,10H2,1H3,(H,17,18,20)/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.478 g/mol  logS: -3.82116  SlogP: 2.9585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556886  Sterimol/B1: 2.46152  Sterimol/B2: 3.58652  Sterimol/B3: 4.46679
  Sterimol/B4: 6.40768  Sterimol/L: 18.3116 
 
 Surface and Volume Properties
  Accessible surface: 576.234  Positive charged surface: 340.576  Negative charged surface: 235.658  Volume: 319.625
  Hydrophobic surface: 445.199  Hydrophilic surface: 131.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.