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IFLAB-ZINC05240718

 MMsINC code: MMs02080811
Type: Neutral
Formula: C18H20N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)c1ccccc1SCC
InChI:   InChI=1/C18H20N2O2S2/c1-2-23-13-9-5-4-8-12(13)17(22)20-18-15(16(19)21)11-7-3-6-10-14(11)24-18/h4-5,8-9H,2-3,6-7,10H2,1H3,(H2,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.502 g/mol  logS: -6.00942  SlogP: 4.09004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222769  Sterimol/B1: 1.969  Sterimol/B2: 2.98039  Sterimol/B3: 3.17342
  Sterimol/B4: 9.03878  Sterimol/L: 16.5009 
 
 Surface and Volume Properties
  Accessible surface: 613.808  Positive charged surface: 390.6  Negative charged surface: 223.209  Volume: 330.875
  Hydrophobic surface: 450.413  Hydrophilic surface: 163.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.