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ASINEX-ZINC00413174

 MMsINC code: MMs00129984
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S(CC(=O)c1ccc(cc1)C)c1nnc(n1C)-c1occc1
InChI:   InChI=1/C16H15N3O2S/c1-11-5-7-12(8-6-11)13(20)10-22-16-18-17-15(19(16)2)14-4-3-9-21-14/h3-9H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -6.32681  SlogP: 3.71772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00567389  Sterimol/B1: 2.39582  Sterimol/B2: 2.50636  Sterimol/B3: 2.99344
  Sterimol/B4: 5.61826  Sterimol/L: 19.3371 
 
 Surface and Volume Properties
  Accessible surface: 569.465  Positive charged surface: 313.832  Negative charged surface: 255.634  Volume: 294.25
  Hydrophobic surface: 459.016  Hydrophilic surface: 110.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.