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IBS-ZINC04295167

 MMsINC code: MMs01882964
Type: Neutral
Formula: C19H19N3O4S
SMILES:   S1(=O)(=O)N(CC2ON=C(C2)c2ccc(N(C)C)cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C19H19N3O4S/c1-21(2)14-9-7-13(8-10-14)17-11-15(26-20-17)12-22-19(23)16-5-3-4-6-18(16)27(22,24)25/h3-10,15H,11-12H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -4.11144  SlogP: 2.0903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301796  Sterimol/B1: 2.32174  Sterimol/B2: 3.06648  Sterimol/B3: 4.97335
  Sterimol/B4: 5.31127  Sterimol/L: 20.2622 
 
 Surface and Volume Properties
  Accessible surface: 628.106  Positive charged surface: 383.605  Negative charged surface: 244.501  Volume: 342.375
  Hydrophobic surface: 496.345  Hydrophilic surface: 131.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.