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ASINEX-ZINC04231125

 MMsINC code: MMs00320624
Type: Neutral
Formula: C18H16N2O5S
SMILES:   s1cccc1C(=O)N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCO
InChI:   InChI=1/C18H16N2O5S/c21-4-3-20(18(23)16-2-1-5-26-16)9-12-6-11-7-14-15(25-10-24-14)8-13(11)19-17(12)22/h1-2,5-8,21H,3-4,9-10H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.401 g/mol  logS: -3.61849  SlogP: 1.947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106436  Sterimol/B1: 2.36481  Sterimol/B2: 3.20919  Sterimol/B3: 5.36697
  Sterimol/B4: 7.43505  Sterimol/L: 16.3309 
 
 Surface and Volume Properties
  Accessible surface: 575.788  Positive charged surface: 365.749  Negative charged surface: 210.039  Volume: 317.875
  Hydrophobic surface: 394.036  Hydrophilic surface: 181.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.