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PUBCHEM-ZINC01077220

 MMsINC code: MMs02765218
Type: Neutral
Formula: C22H21N3O4S2
SMILES:   s1cccc1C1N(N=C(C1)c1cc(NS(=O)(=O)C)ccc1)C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H21N3O4S2/c1-29-18-9-4-7-16(13-18)22(26)25-20(21-10-5-11-30-21)14-19(23-25)15-6-3-8-17(12-15)24-31(2,27)28/h3-13,20,24H,14H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.559 g/mol  logS: -5.22465  SlogP: 4.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076708  Sterimol/B1: 2.73442  Sterimol/B2: 3.54386  Sterimol/B3: 4.20367
  Sterimol/B4: 11.0446  Sterimol/L: 16.7745 
 
 Surface and Volume Properties
  Accessible surface: 697.758  Positive charged surface: 380.79  Negative charged surface: 316.968  Volume: 402
  Hydrophobic surface: 575.782  Hydrophilic surface: 121.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.