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IFLAB-ZINC05241661

 MMsINC code: MMs02081342
Type: Neutral
Formula: C18H16N2O3S2
SMILES:   s1c2c(nc1NC(=O)c1ccc(SCC)cc1)cc1OCCOc1c2
InChI:   InChI=1/C18H16N2O3S2/c1-2-24-12-5-3-11(4-6-12)17(21)20-18-19-13-9-14-15(10-16(13)25-18)23-8-7-22-14/h3-6,9-10H,2,7-8H2,1H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.469 g/mol  logS: -6.23993  SlogP: 4.4318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00546995  Sterimol/B1: 2.56428  Sterimol/B2: 2.89623  Sterimol/B3: 2.94021
  Sterimol/B4: 6.0979  Sterimol/L: 21.3995 
 
 Surface and Volume Properties
  Accessible surface: 609.044  Positive charged surface: 371.877  Negative charged surface: 237.167  Volume: 328.5
  Hydrophobic surface: 459.315  Hydrophilic surface: 149.729
 
 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.