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IBS-ZINC02193574

 MMsINC code: MMs01798125
Type: Neutral
Formula: C18H16N2O2S2
SMILES:   s1c2cc(NC(=O)c3cc(ccc3)C)ccc2nc1SCC(=O)C
InChI:   InChI=1/C18H16N2O2S2/c1-11-4-3-5-13(8-11)17(22)19-14-6-7-15-16(9-14)24-18(20-15)23-10-12(2)21/h3-9H,10H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -6.47575  SlogP: 4.53812  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0100158  Sterimol/B1: 2.42999  Sterimol/B2: 2.53874  Sterimol/B3: 3.56562
  Sterimol/B4: 6.033  Sterimol/L: 21.0207 
 
 Surface and Volume Properties
  Accessible surface: 625.83  Positive charged surface: 328.462  Negative charged surface: 297.368  Volume: 325.875
  Hydrophobic surface: 489.999  Hydrophilic surface: 135.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.