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ASINEX-ZINC00377463

 MMsINC code: MMs00126440
Type: Neutral
Formula: C13H13N3OS
SMILES:   s1c2c(nc1Nc1ccccc1)CCCNC2=O
InChI:   InChI=1/C13H13N3OS/c17-12-11-10(7-4-8-14-12)16-13(18-11)15-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,17)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.333 g/mol  logS: -3.31418  SlogP: 2.56267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581855  Sterimol/B1: 3.0403  Sterimol/B2: 3.09132  Sterimol/B3: 4.15487
  Sterimol/B4: 4.85227  Sterimol/L: 14.1034 
 
 Surface and Volume Properties
  Accessible surface: 464.647  Positive charged surface: 293.427  Negative charged surface: 171.22  Volume: 234.625
  Hydrophobic surface: 344.089  Hydrophilic surface: 120.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.