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IBS-ZINC02223812

 MMsINC code: MMs01807915
Type: Neutral
Formula: C25H21ClN2O5S
SMILES:   Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)C)cc2)cc
1C
InChI:   InChI=1/C25H21ClN2O5S/c1-16-12-23-20(13-21(16)26)22(29)14-24(33-23)25(30)27-18-8-10-19(11-9-18)34(31,32)28(2)15-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.971 g/mol  logS: -7.35324  SlogP: 4.83322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0283588  Sterimol/B1: 2.0314  Sterimol/B2: 3.30058  Sterimol/B3: 4.49072
  Sterimol/B4: 8.07723  Sterimol/L: 24.1489 
 
 Surface and Volume Properties
  Accessible surface: 757.742  Positive charged surface: 399.789  Negative charged surface: 357.953  Volume: 436.875
  Hydrophobic surface: 622.122  Hydrophilic surface: 135.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.