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PUBCHEM-ZINC01077366

 MMsINC code: MMs02765232
Type: Neutral
Formula: C21H19N3O3S2
SMILES:   s1cccc1C1N(N=C(C1)c1cc(NS(=O)(=O)c2ccccc2)ccc1)C(=O)C
InChI:   InChI=1/C21H19N3O3S2/c1-15(25)24-20(21-11-6-12-28-21)14-19(22-24)16-7-5-8-17(13-16)23-29(26,27)18-9-3-2-4-10-18/h2-13,20,23H,14H2,1H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.533 g/mol  logS: -5.23759  SlogP: 4.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115357  Sterimol/B1: 2.50901  Sterimol/B2: 3.47496  Sterimol/B3: 5.65891
  Sterimol/B4: 9.01481  Sterimol/L: 16.7832 
 
 Surface and Volume Properties
  Accessible surface: 672.561  Positive charged surface: 347.45  Negative charged surface: 325.111  Volume: 380.5
  Hydrophobic surface: 549.81  Hydrophilic surface: 122.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.