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ENAMINE-ZINC03253022

 MMsINC code: MMs01331828
Type: Neutral
Formula: C22H17Cl2N3O4S2
SMILES:   Clc1ccccc1CNC(=O)CSc1oc2c(n1)cc(S(=O)(=O)Nc1ccc(Cl)cc1)cc2
InChI:   InChI=1/C22H17Cl2N3O4S2/c23-15-5-7-16(8-6-15)27-33(29,30)17-9-10-20-19(11-17)26-22(31-20)32-13-21(28)25-12-14-3-1-2-4-18(14)24/h1-11,27H,12-13H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.433 g/mol  logS: -8.70892  SlogP: 5.6103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476597  Sterimol/B1: 4.29545  Sterimol/B2: 4.30173  Sterimol/B3: 4.3382
  Sterimol/B4: 7.72387  Sterimol/L: 21.048 
 
 Surface and Volume Properties
  Accessible surface: 778.254  Positive charged surface: 351.063  Negative charged surface: 427.191  Volume: 429
  Hydrophobic surface: 567.005  Hydrophilic surface: 211.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.