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PHARMEK-ZINC01842094

 MMsINC code: MMs02622989
Type: Neutral
Formula: C18H18N2O5S
SMILES:   s1cccc1C(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H18N2O5S/c1-12-4-6-13(7-5-12)18(24)20-9-16(22)19-10-17(23)25-11-14(21)15-3-2-8-26-15/h2-8H,9-11H2,1H3,(H,19,22)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -4.49159  SlogP: 1.32862  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00341063  Sterimol/B1: 2.37842  Sterimol/B2: 2.51215  Sterimol/B3: 2.66019
  Sterimol/B4: 5.52002  Sterimol/L: 24.1705 
 
 Surface and Volume Properties
  Accessible surface: 668.052  Positive charged surface: 362.728  Negative charged surface: 305.324  Volume: 336.5
  Hydrophobic surface: 484.804  Hydrophilic surface: 183.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.