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PUBCHEM-ZINC01918222

 MMsINC code: MMs02829967
Type: Neutral
Formula: C21H24ClN3O5S
SMILES:   ClC1=C(Nc2ccc(cc2)C(=O)N2CCCCC2C)C(=O)N(C1=O)C1CCS(=O)(=O)C1
InChI:   InChI=1/C21H24ClN3O5S/c1-13-4-2-3-10-24(13)19(26)14-5-7-15(8-6-14)23-18-17(22)20(27)25(21(18)28)16-9-11-31(29,30)12-16/h5-8,13,16,23H,2-4,9-12H2,1H3/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.958 g/mol  logS: -4.76955  SlogP: 2.2283  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0327129  Sterimol/B1: 2.24227  Sterimol/B2: 3.36149  Sterimol/B3: 4.09232
  Sterimol/B4: 8.53123  Sterimol/L: 19.4119 
 
 Surface and Volume Properties
  Accessible surface: 695.177  Positive charged surface: 388.29  Negative charged surface: 306.888  Volume: 396.375
  Hydrophobic surface: 509.215  Hydrophilic surface: 185.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.