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CHEMDIV-ZINC02687448

 MMsINC code: MMs00884052
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCc1ccccc1)CS(=O)(=O)C2
InChI:   InChI=1/C19H19N3O3S2/c23-18(20-10-13-4-2-1-3-5-13)14-6-8-15(9-7-14)21-19-22-16-11-27(24,25)12-17(16)26-19/h1-9,16-17H,10-12H2,(H,20,23)(H,21,22)/t16-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -5.05246  SlogP: 2.5633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554605  Sterimol/B1: 2.24847  Sterimol/B2: 3.73133  Sterimol/B3: 4.09827
  Sterimol/B4: 6.11265  Sterimol/L: 20.5137 
 
 Surface and Volume Properties
  Accessible surface: 651.11  Positive charged surface: 358.818  Negative charged surface: 292.292  Volume: 353
  Hydrophobic surface: 459.001  Hydrophilic surface: 192.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.