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ENAMINE-ZINC05016247

 MMsINC code: MMs01574814
Type: Neutral
Formula: C17H16N2O3S2
SMILES:   s1cccc1C(=O)CSC1=Nc2c(cccc2)C(=O)N1CCOC
InChI:   InChI=1/C17H16N2O3S2/c1-22-9-8-19-16(21)12-5-2-3-6-13(12)18-17(19)24-11-14(20)15-7-4-10-23-15/h2-7,10H,8-9,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -5.18186  SlogP: 3.4539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722107  Sterimol/B1: 2.13938  Sterimol/B2: 2.52462  Sterimol/B3: 5.26184
  Sterimol/B4: 10.295  Sterimol/L: 15.808 
 
 Surface and Volume Properties
  Accessible surface: 591.81  Positive charged surface: 358.846  Negative charged surface: 232.964  Volume: 321.375
  Hydrophobic surface: 504.405  Hydrophilic surface: 87.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.