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ASINEX-ZINC00149240

 MMsINC code: MMs00082670
Type: Neutral
Formula: C17H17N3O2S
SMILES:   s1c2N=CN(CC(=O)N)C(=O)c2c(-c2cc(C)c(cc2)C)c1C
InChI:   InChI=1/C17H17N3O2S/c1-9-4-5-12(6-10(9)2)14-11(3)23-16-15(14)17(22)20(8-19-16)7-13(18)21/h4-6,8H,7H2,1-3H3,(H2,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -5.91292  SlogP: 2.94126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997363  Sterimol/B1: 2.30953  Sterimol/B2: 3.11628  Sterimol/B3: 4.38024
  Sterimol/B4: 8.85949  Sterimol/L: 13.8009 
 
 Surface and Volume Properties
  Accessible surface: 554.813  Positive charged surface: 336.535  Negative charged surface: 218.278  Volume: 303
  Hydrophobic surface: 392.959  Hydrophilic surface: 161.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.