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PUBCHEM-ZINC06089431

 MMsINC code: MMs03535318
Type: Neutral
Formula: C22H33Cl2N3O4S
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C)C(=O)NC(CCSC)C(OCC)=O
InChI:   InChI=1/C22H33Cl2N3O4S/c1-4-31-22(30)19(9-14-32-3)26-21(29)20(25-16(2)28)15-17-5-7-18(8-6-17)27(12-10-23)13-11-24/h5-8,19-20H,4,9-15H2,1-3H3,(H,25,28)(H,26,29)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.495 g/mol  logS: -5.15941  SlogP: 2.81877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112877  Sterimol/B1: 2.3413  Sterimol/B2: 2.46591  Sterimol/B3: 7.73951
  Sterimol/B4: 10.581  Sterimol/L: 19.9605 
 
 Surface and Volume Properties
  Accessible surface: 848.636  Positive charged surface: 494.512  Negative charged surface: 354.125  Volume: 471.875
  Hydrophobic surface: 547.66  Hydrophilic surface: 300.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.