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IFLAB-ZINC05146829

MMsINC code: MMs02072714

Type: Neutral
Formula: C19H17N3O2S2
SMILES:   s1cccc1CNC(=O)CC=1n2cc(nc2SC=1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H17N3O2S2/c1-24-15-6-4-13(5-7-15)17-11-22-14(12-26-19(22)21-17)9-18(23)20-10-16-3-2-8-25-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.6086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.496 g/mol  logS: -5.47212  SlogP: 4.4972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254203  Sterimol/B1: 2.59884  Sterimol/B2: 3.03401  Sterimol/B3: 3.383
  Sterimol/B4: 10.3228  Sterimol/L: 18.6465 
 
 Surface and Volume Properties
  Accessible surface: 659.145  Positive charged surface: 360.821  Negative charged surface: 298.323  Volume: 349
  Hydrophobic surface: 565.344  Hydrophilic surface: 93.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.