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IBS-ZINC02412497

 MMsINC code: MMs01855682
Type: Neutral
Formula: C15H8ClF3N4OS
SMILES:   Clc1ccc(cc1C(F)(F)F)-c1oc(cc1)C=1Sc2n(N=1)c(nn2)C
InChI:   InChI=1/C15H8ClF3N4OS/c1-7-20-21-14-23(7)22-13(25-14)12-5-4-11(24-12)8-2-3-10(16)9(6-8)15(17,18)19/h2-6H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.769 g/mol  logS: -7.34544  SlogP: 5.14582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00762697  Sterimol/B1: 2.43185  Sterimol/B2: 2.63741  Sterimol/B3: 2.64004
  Sterimol/B4: 7.69407  Sterimol/L: 16.9431 
 
 Surface and Volume Properties
  Accessible surface: 566.186  Positive charged surface: 202.582  Negative charged surface: 363.604  Volume: 293.125
  Hydrophobic surface: 377.977  Hydrophilic surface: 188.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.