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ASINEX-ZINC00856436

 MMsINC code: MMs00195274
Type: Neutral
Formula: C19H16N4O3S2
SMILES:   S(c1cc(NS(=O)(=O)c2ccc(cc2)C)c2c(cccc2)c1O)c1[nH]ncn1
InChI:   InChI=1/C19H16N4O3S2/c1-12-6-8-13(9-7-12)28(25,26)23-16-10-17(27-19-20-11-21-22-19)18(24)15-5-3-2-4-14(15)16/h2-11,23-24H,1H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=79.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.494 g/mol  logS: -7.08207  SlogP: 3.92392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.359968  Sterimol/B1: 2.74067  Sterimol/B2: 3.1679  Sterimol/B3: 7.57445
  Sterimol/B4: 7.65092  Sterimol/L: 13.5339 
 
 Surface and Volume Properties
  Accessible surface: 596.419  Positive charged surface: 329.882  Negative charged surface: 260.466  Volume: 353.75
  Hydrophobic surface: 382.754  Hydrophilic surface: 213.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.