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CHEMDIV-ZINC06034397

 MMsINC code: MMs00997852
Type: Neutral
Formula: C23H22ClNO2S
SMILES:   Clc1cc(S(=O)(=O)N2c3c(cc(cc3)C)C(CC2C)c2ccccc2)ccc1
InChI:   InChI=1/C23H22ClNO2S/c1-16-11-12-23-22(13-16)21(18-7-4-3-5-8-18)14-17(2)25(23)28(26,27)20-10-6-9-19(24)15-20/h3-13,15,17,21H,14H2,1-2H3/t17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.953 g/mol  logS: -6.68582  SlogP: 5.76782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986738  Sterimol/B1: 2.21723  Sterimol/B2: 3.63127  Sterimol/B3: 4.48759
  Sterimol/B4: 9.51086  Sterimol/L: 16.6637 
 
 Surface and Volume Properties
  Accessible surface: 631.032  Positive charged surface: 315.784  Negative charged surface: 315.248  Volume: 378.875
  Hydrophobic surface: 570.234  Hydrophilic surface: 60.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.