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ASINEX-ZINC00137430

 MMsINC code: MMs00081206
Type: Neutral
Formula: C14H10F3N3OS
SMILES:   s1c(cnc1NC(=O)CC#N)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C14H10F3N3OS/c15-14(16,17)10-3-1-2-9(6-10)7-11-8-19-13(22-11)20-12(21)4-5-18/h1-3,6,8H,4,7H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.314 g/mol  logS: -4.33003  SlogP: 3.91635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957425  Sterimol/B1: 2.30508  Sterimol/B2: 2.87097  Sterimol/B3: 5.48891
  Sterimol/B4: 5.88493  Sterimol/L: 16.2761 
 
 Surface and Volume Properties
  Accessible surface: 532.009  Positive charged surface: 255.133  Negative charged surface: 276.876  Volume: 265.5
  Hydrophobic surface: 278.385  Hydrophilic surface: 253.624
 
 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.