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ASINEX-ZINC02501173

 MMsINC code: MMs00273679
Type: Neutral
Formula: C17H17N3O2S
SMILES:   S(CC(=O)c1ccc(cc1)C(C)C)c1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C17H17N3O2S/c1-11(2)12-5-7-13(8-6-12)14(21)10-23-17-18-16(19-20-17)15-4-3-9-22-15/h3-9,11H,10H2,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -7.46324  SlogP: 4.1631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244555  Sterimol/B1: 2.37436  Sterimol/B2: 3.98226  Sterimol/B3: 4.87487
  Sterimol/B4: 7.14042  Sterimol/L: 16.5881 
 
 Surface and Volume Properties
  Accessible surface: 599.046  Positive charged surface: 332.932  Negative charged surface: 266.114  Volume: 308.625
  Hydrophobic surface: 397.203  Hydrophilic surface: 201.843
 
 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.