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PUBCHEM-ZINC00743099

 MMsINC code: MMs02735733
Type: Neutral
Formula: C27H30ClN3O3S
SMILES:   Clc1ccc(NC(=O)N(CC2OCCC2)CC(=O)N(Cc2ccccc2)Cc2sc(cc2)C)cc1
InChI:   InChI=1/C27H30ClN3O3S/c1-20-9-14-25(35-20)18-30(16-21-6-3-2-4-7-21)26(32)19-31(17-24-8-5-15-34-24)27(33)29-23-12-10-22(28)11-13-23/h2-4,6-7,9-14,24H,5,8,15-19H2,1H3,(H,29,33)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.074 g/mol  logS: -6.47395  SlogP: 6.48462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244201  Sterimol/B1: 1.98298  Sterimol/B2: 3.69417  Sterimol/B3: 6.51188
  Sterimol/B4: 13.1891  Sterimol/L: 18.0194 
 
 Surface and Volume Properties
  Accessible surface: 822.691  Positive charged surface: 476.476  Negative charged surface: 346.215  Volume: 485.625
  Hydrophobic surface: 768.979  Hydrophilic surface: 53.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.