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ASINEX-ZINC01091463

 MMsINC code: MMs00228816
Type: Neutral
Formula: C17H17NO3S2
SMILES:   S1\C(=C/c2cc3OCOc3cc2)\C(=O)N(C2CCCCC2)C1=S
InChI:   InChI=1/C17H17NO3S2/c19-16-15(9-11-6-7-13-14(8-11)21-10-20-13)23-17(22)18(16)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.459 g/mol  logS: -5.66419  SlogP: 3.9492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419555  Sterimol/B1: 2.55248  Sterimol/B2: 3.46266  Sterimol/B3: 3.57722
  Sterimol/B4: 6.51545  Sterimol/L: 16.9187 
 
 Surface and Volume Properties
  Accessible surface: 556.733  Positive charged surface: 324.116  Negative charged surface: 232.617  Volume: 305.875
  Hydrophobic surface: 384.389  Hydrophilic surface: 172.344
 
 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.