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ASINEX-ZINC01364402

 MMsINC code: MMs00248050
Type: Neutral
Formula: C18H19N3O3S2
SMILES:   s1cccc1-c1nc(on1)C1CCCN(S(=O)(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C18H19N3O3S2/c1-13-6-8-15(9-7-13)26(22,23)21-10-2-4-14(12-21)18-19-17(20-24-18)16-5-3-11-25-16/h3,5-9,11,14H,2,4,10,12H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=61.2881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.5 g/mol  logS: -5.45007  SlogP: 3.67482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864579  Sterimol/B1: 2.16241  Sterimol/B2: 3.09113  Sterimol/B3: 5.58631
  Sterimol/B4: 9.2151  Sterimol/L: 16.6954 
 
 Surface and Volume Properties
  Accessible surface: 624.06  Positive charged surface: 324.295  Negative charged surface: 299.765  Volume: 343.875
  Hydrophobic surface: 518.976  Hydrophilic surface: 105.084
 
 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.