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IFLAB-ZINC02710710

 MMsINC code: MMs01998268
Type: Neutral
Formula: C13H14N2O4S
SMILES:   S1CC(=O)N(CC(=O)Nc2cc(OC)ccc2)C(=O)C1
InChI:   InChI=1/C13H14N2O4S/c1-19-10-4-2-3-9(5-10)14-11(16)6-15-12(17)7-20-8-13(15)18/h2-5H,6-8H2,1H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.331 g/mol  logS: -3.23196  SlogP: 0.7357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659917  Sterimol/B1: 3.43422  Sterimol/B2: 3.68039  Sterimol/B3: 4.10376
  Sterimol/B4: 4.63125  Sterimol/L: 15.8678 
 
 Surface and Volume Properties
  Accessible surface: 504.128  Positive charged surface: 328.957  Negative charged surface: 175.171  Volume: 257.625
  Hydrophobic surface: 343.429  Hydrophilic surface: 160.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.