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CHEMDIV-ZINC06839778

 MMsINC code: MMs01045469
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S1(=O)(=O)Cc2c(n(nc2C(=O)Nc2ccc(OC)cc2)C)-c2c1cccc2
InChI:   InChI=1/C19H17N3O4S/c1-22-18-14-5-3-4-6-16(14)27(24,25)11-15(18)17(21-22)19(23)20-12-7-9-13(26-2)10-8-12/h3-10H,11H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -4.54649  SlogP: 3.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219674  Sterimol/B1: 2.34116  Sterimol/B2: 3.1417  Sterimol/B3: 4.02961
  Sterimol/B4: 8.41707  Sterimol/L: 19.8972 
 
 Surface and Volume Properties
  Accessible surface: 605.781  Positive charged surface: 375.064  Negative charged surface: 230.717  Volume: 333.5
  Hydrophobic surface: 464.053  Hydrophilic surface: 141.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.