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PUBCHEM-ZINC04515324

 MMsINC code: MMs03127249
Type: Neutral
Formula: C22H23ClN2O2S
SMILES:   Clc1ccc(cc1)C1N(CCc2sccc12)C(=O)CN(C(=O)C1CC1)C1CC1
InChI:   InChI=1/C22H23ClN2O2S/c23-16-5-3-14(4-6-16)21-18-10-12-28-19(18)9-11-24(21)20(26)13-25(17-7-8-17)22(27)15-1-2-15/h3-6,10,12,15,17,21H,1-2,7-9,11,13H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.957 g/mol  logS: -4.84557  SlogP: 4.37207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185871  Sterimol/B1: 2.91879  Sterimol/B2: 4.62013  Sterimol/B3: 5.8224
  Sterimol/B4: 7.83887  Sterimol/L: 16.235 
 
 Surface and Volume Properties
  Accessible surface: 649.288  Positive charged surface: 362.409  Negative charged surface: 286.879  Volume: 384.75
  Hydrophobic surface: 550.585  Hydrophilic surface: 98.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.