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IFLAB-ZINC05145744

 MMsINC code: MMs02071842
Type: Neutral
Formula: C18H18N2O4S2
SMILES:   s1c2c(CCCC2)c(C(=O)NC(OC)=O)c1NC(=O)\C=C\c1sccc1
InChI:   InChI=1/C18H18N2O4S2/c1-24-18(23)20-16(22)15-12-6-2-3-7-13(12)26-17(15)19-14(21)9-8-11-5-4-10-25-11/h4-5,8-10H,2-3,6-7H2,1H3,(H,19,21)(H,20,22,23)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.484 g/mol  logS: -5.33144  SlogP: 3.83644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243549  Sterimol/B1: 2.12886  Sterimol/B2: 2.42396  Sterimol/B3: 4.11515
  Sterimol/B4: 11.5454  Sterimol/L: 18.0604 
 
 Surface and Volume Properties
  Accessible surface: 650.447  Positive charged surface: 386.12  Negative charged surface: 264.327  Volume: 344.375
  Hydrophobic surface: 527.715  Hydrophilic surface: 122.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.