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ASINEX-ZINC04535148

 MMsINC code: MMs00348856
Type: Neutral
Formula: C17H17N5O3S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1nnc(n1C)-c1occc1
InChI:   InChI=1/C17H17N5O3S/c1-11(23)18-12-5-7-13(8-6-12)19-15(24)10-26-17-21-20-16(22(17)2)14-4-3-9-25-14/h3-9H,10H2,1-2H3,(H,18,23)(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.421 g/mol  logS: -5.95952  SlogP: 3.1235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136559  Sterimol/B1: 2.53489  Sterimol/B2: 3.44615  Sterimol/B3: 3.87866
  Sterimol/B4: 4.64679  Sterimol/L: 22.8846 
 
 Surface and Volume Properties
  Accessible surface: 643.552  Positive charged surface: 381.265  Negative charged surface: 262.287  Volume: 333.375
  Hydrophobic surface: 472.529  Hydrophilic surface: 171.023
 
 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.