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PUBCHEM-ZINC01133952

 MMsINC code: MMs02776664
Type: Neutral
Formula: C19H17N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)\C(=C\c2ccccc2)\C)cc1
InChI:   InChI=1/C19H17N3O3S2/c1-14(13-15-5-3-2-4-6-15)18(23)21-16-7-9-17(10-8-16)27(24,25)22-19-20-11-12-26-19/h2-13H,1H3,(H,20,22)(H,21,23)/b14-13-

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Potential Energy
Epot(MMFF94)=87.4126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -5.01085  SlogP: 3.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163879  Sterimol/B1: 2.05119  Sterimol/B2: 3.83506  Sterimol/B3: 6.2445
  Sterimol/B4: 8.47962  Sterimol/L: 15.2033 
 
 Surface and Volume Properties
  Accessible surface: 631.07  Positive charged surface: 346.561  Negative charged surface: 284.508  Volume: 349.625
  Hydrophobic surface: 501.453  Hydrophilic surface: 129.617
 
 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.