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ASINEX-ZINC05017065

MMsINC code: MMs00436418

Type: Neutral
Formula: C16H15N3O3S2
SMILES:   s1c2N=C(SCC(=O)Nc3cc(O)ccc3)N(C)C(=O)c2cc1C
InChI:   InChI=1/C16H15N3O3S2/c1-9-6-12-14(24-9)18-16(19(2)15(12)22)23-8-13(21)17-10-4-3-5-11(20)7-10/h3-7,20H,8H2,1-2H3,(H,17,21)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -5.04618  SlogP: 3.20712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120149  Sterimol/B1: 2.349  Sterimol/B2: 2.56139  Sterimol/B3: 3.07545
  Sterimol/B4: 8.24242  Sterimol/L: 18.812 
 
 Surface and Volume Properties
  Accessible surface: 603.531  Positive charged surface: 354.352  Negative charged surface: 249.179  Volume: 313.875
  Hydrophobic surface: 436.261  Hydrophilic surface: 167.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.