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IBS-ZINC02852361

 MMsINC code: MMs01870215
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S(=O)(=O)(N1C(CCC1=O)c1onc(n1)-c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C19H17N3O4S/c1-13-7-9-15(10-8-13)27(24,25)22-16(11-12-17(22)23)19-20-18(21-26-19)14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -5.97727  SlogP: 3.19292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987839  Sterimol/B1: 2.24376  Sterimol/B2: 2.90114  Sterimol/B3: 5.06014
  Sterimol/B4: 10.366  Sterimol/L: 14.944 
 
 Surface and Volume Properties
  Accessible surface: 585.44  Positive charged surface: 304.505  Negative charged surface: 280.935  Volume: 332
  Hydrophobic surface: 473.166  Hydrophilic surface: 112.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.