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MAYBRIDGE-ZINC01028606

 MMsINC code: MMs02149055
Type: Neutral
Formula: C18H14ClF3N4O4S
SMILES:   Clc1ccc(-n2ncc(C(=O)NNS(=O)(=O)c3ccc(OC)cc3)c2C(F)(F)F)cc1
InChI:   InChI=1/C18H14ClF3N4O4S/c1-30-13-6-8-14(9-7-13)31(28,29)25-24-17(27)15-10-23-26(16(15)18(20,21)22)12-4-2-11(19)3-5-12/h2-10,25H,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.847 g/mol  logS: -5.70594  SlogP: 3.4879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328765  Sterimol/B1: 2.29975  Sterimol/B2: 3.36287  Sterimol/B3: 3.39542
  Sterimol/B4: 8.9194  Sterimol/L: 19.115 
 
 Surface and Volume Properties
  Accessible surface: 668.961  Positive charged surface: 298.74  Negative charged surface: 370.221  Volume: 361.625
  Hydrophobic surface: 446.403  Hydrophilic surface: 222.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.