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ENAMINE-ZINC03463426

 MMsINC code: MMs01458324
Type: Neutral
Formula: C16H15N3OS3
SMILES:   s1c(nnc1SCC(=O)c1sccc1)Nc1cccc(C)c1C
InChI:   InChI=1/C16H15N3OS3/c1-10-5-3-6-12(11(10)2)17-15-18-19-16(23-15)22-9-13(20)14-7-4-8-21-14/h3-8H,9H2,1-2H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.514 g/mol  logS: -7.10686  SlogP: 4.93504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00530822  Sterimol/B1: 2.21676  Sterimol/B2: 2.53604  Sterimol/B3: 3.68122
  Sterimol/B4: 5.90438  Sterimol/L: 19.7889 
 
 Surface and Volume Properties
  Accessible surface: 601.753  Positive charged surface: 272.324  Negative charged surface: 329.429  Volume: 318
  Hydrophobic surface: 478.212  Hydrophilic surface: 123.541
 
 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.