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ASINEX-ZINC00818847

 MMsINC code: MMs00180120
Type: Neutral
Formula: C16H13FN4OS2
SMILES:   s1c(cnc1NC(=O)CSc1ncccn1)Cc1ccc(F)cc1
InChI:   InChI=1/C16H13FN4OS2/c17-12-4-2-11(3-5-12)8-13-9-20-16(24-13)21-14(22)10-23-15-18-6-1-7-19-15/h1-7,9H,8,10H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -5.62951  SlogP: 3.39377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475313  Sterimol/B1: 3.70447  Sterimol/B2: 3.85781  Sterimol/B3: 4.21185
  Sterimol/B4: 4.77432  Sterimol/L: 19.3108 
 
 Surface and Volume Properties
  Accessible surface: 599.814  Positive charged surface: 361.412  Negative charged surface: 238.402  Volume: 312.125
  Hydrophobic surface: 467.969  Hydrophilic surface: 131.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.