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ASINEX-ZINC02390397

 MMsINC code: MMs00270777
Type: Neutral
Formula: C17H19N3OS
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)C1CCCCC1)cccc2
InChI:   InChI=1/C17H19N3OS/c18-16-15(17-19-12-8-4-5-9-14(12)22-17)13(21)10-20(16)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.425 g/mol  logS: -4.05287  SlogP: 3.141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468762  Sterimol/B1: 3.62366  Sterimol/B2: 3.62645  Sterimol/B3: 4.4234
  Sterimol/B4: 5.03982  Sterimol/L: 16.732 
 
 Surface and Volume Properties
  Accessible surface: 540.047  Positive charged surface: 349.459  Negative charged surface: 190.587  Volume: 298.5
  Hydrophobic surface: 437.029  Hydrophilic surface: 103.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.