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CHEMBRIDGE-ZINC02696657

 MMsINC code: MMs00713441
Type: Neutral
Formula: C20H20N2O5S
SMILES:   S(C1CC(=O)N(C1=O)c1ccccc1OCCCC)c1ncccc1C(O)=O
InChI:   InChI=1/C20H20N2O5S/c1-2-3-11-27-15-9-5-4-8-14(15)22-17(23)12-16(19(22)24)28-18-13(20(25)26)7-6-10-21-18/h4-10,16H,2-3,11-12H2,1H3,(H,25,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -4.83189  SlogP: 3.3829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131836  Sterimol/B1: 2.2073  Sterimol/B2: 4.55018  Sterimol/B3: 4.70312
  Sterimol/B4: 9.72614  Sterimol/L: 17.7251 
 
 Surface and Volume Properties
  Accessible surface: 666.537  Positive charged surface: 422.54  Negative charged surface: 243.997  Volume: 360.375
  Hydrophobic surface: 476.373  Hydrophilic surface: 190.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00713442
CHEMBRIDGE-ZINC02696657