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ASINEX-ZINC00917545

MMsINC code: MMs00219338

Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CC(C)c2ccccc2)cc1
InChI:   InChI=1/C19H19N3O3S2/c1-14(15-5-3-2-4-6-15)13-18(23)21-16-7-9-17(10-8-16)27(24,25)22-19-20-11-12-26-19/h2-12,14H,13H2,1H3,(H,20,22)(H,21,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=67.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -4.94669  SlogP: 4.0762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486263  Sterimol/B1: 2.56765  Sterimol/B2: 3.458  Sterimol/B3: 4.92458
  Sterimol/B4: 6.65648  Sterimol/L: 19.4892 
 
 Surface and Volume Properties
  Accessible surface: 648.44  Positive charged surface: 364.576  Negative charged surface: 283.864  Volume: 354.375
  Hydrophobic surface: 482.791  Hydrophilic surface: 165.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.