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CHEMDIV-ZINC01885287

 MMsINC code: MMs00869090
Type: Neutral
Formula: C22H23ClN2O2S
SMILES:   Clc1cc2c(NC(=O)C(SCC(=O)NCCC(C)C)=C2c2ccccc2)cc1
InChI:   InChI=1/C22H23ClN2O2S/c1-14(2)10-11-24-19(26)13-28-21-20(15-6-4-3-5-7-15)17-12-16(23)8-9-18(17)25-22(21)27/h3-9,12,14H,10-11,13H2,1-2H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.957 g/mol  logS: -7.51639  SlogP: 4.76429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527816  Sterimol/B1: 2.455  Sterimol/B2: 5.22786  Sterimol/B3: 5.24606
  Sterimol/B4: 6.95071  Sterimol/L: 20.2922 
 
 Surface and Volume Properties
  Accessible surface: 704.083  Positive charged surface: 409.321  Negative charged surface: 294.762  Volume: 386.625
  Hydrophobic surface: 535.884  Hydrophilic surface: 168.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.