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ASINEX-ZINC00682388

 MMsINC code: MMs00148781
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1
InChI:   InChI=1/C19H19N3O3S2/c23-18(8-4-7-15-5-2-1-3-6-15)21-16-9-11-17(12-10-16)27(24,25)22-19-20-13-14-26-19/h1-3,5-6,9-14H,4,7-8H2,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=58.8272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -4.94669  SlogP: 3.90527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410776  Sterimol/B1: 3.60934  Sterimol/B2: 4.05475  Sterimol/B3: 4.11003
  Sterimol/B4: 5.57201  Sterimol/L: 20.5473 
 
 Surface and Volume Properties
  Accessible surface: 660.091  Positive charged surface: 375.243  Negative charged surface: 284.848  Volume: 355.375
  Hydrophobic surface: 503.308  Hydrophilic surface: 156.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.