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ASINEX-ZINC04841977

 MMsINC code: MMs00377100
Type: Neutral
Formula: C15H14N4O2S
SMILES:   S(CC(=O)NCc1occc1)c1ncn(n1)-c1ccccc1
InChI:   InChI=1/C15H14N4O2S/c20-14(16-9-13-7-4-8-21-13)10-22-15-17-11-19(18-15)12-5-2-1-3-6-12/h1-8,11H,9-10H2,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.369 g/mol  logS: -5.01643  SlogP: 2.5352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129622  Sterimol/B1: 3.04108  Sterimol/B2: 3.44459  Sterimol/B3: 3.61444
  Sterimol/B4: 4.30827  Sterimol/L: 20.2249 
 
 Surface and Volume Properties
  Accessible surface: 583.533  Positive charged surface: 309.388  Negative charged surface: 274.144  Volume: 286.375
  Hydrophobic surface: 442.666  Hydrophilic surface: 140.867
 
 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.