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PUBCHEM-ZINC00643428

 MMsINC code: MMs02719123
Type: Neutral
Formula: C19H19N3O3S
SMILES:   S1(=O)(=O)N=C(N2CCN(CC2)C(=O)c2ccccc2C)c2c1cccc2
InChI:   InChI=1/C19H19N3O3S/c1-14-6-2-3-7-15(14)19(23)22-12-10-21(11-13-22)18-16-8-4-5-9-17(16)26(24,25)20-18/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -4.37848  SlogP: 1.90192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983677  Sterimol/B1: 2.22056  Sterimol/B2: 4.20103  Sterimol/B3: 5.69182
  Sterimol/B4: 5.86002  Sterimol/L: 15.2809 
 
 Surface and Volume Properties
  Accessible surface: 587.436  Positive charged surface: 324.35  Negative charged surface: 263.085  Volume: 330.375
  Hydrophobic surface: 450.695  Hydrophilic surface: 136.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.