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ASINEX-ZINC00415769

MMsINC code: MMs00131197

Type: Neutral
Formula: C18H20N2O3S
SMILES:   S(CC(=O)N1CCCC1)c1nc2c(cc1C)cc1OCCOc1c2
InChI:   InChI=1/C18H20N2O3S/c1-12-8-13-9-15-16(23-7-6-22-15)10-14(13)19-18(12)24-11-17(21)20-4-2-3-5-20/h8-10H,2-7,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -4.33511  SlogP: 3.02892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187083  Sterimol/B1: 2.06442  Sterimol/B2: 2.98363  Sterimol/B3: 3.03773
  Sterimol/B4: 10.0955  Sterimol/L: 17.4027 
 
 Surface and Volume Properties
  Accessible surface: 601.748  Positive charged surface: 430.047  Negative charged surface: 166.109  Volume: 320.75
  Hydrophobic surface: 505.997  Hydrophilic surface: 95.751
 
 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.