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OTAVA-ZINC00947139

 MMsINC code: MMs02557330
Type: Neutral
Formula: C16H9F4N3O3S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2cc(F)c(F)c(F)c2F)cc1
InChI:   InChI=1/C16H9F4N3O3S2/c17-11-7-10(12(18)14(20)13(11)19)15(24)22-8-1-3-9(4-2-8)28(25,26)23-16-21-5-6-27-16/h1-7H,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.39 g/mol  logS: -5.668  SlogP: 3.7526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382547  Sterimol/B1: 2.89224  Sterimol/B2: 3.71241  Sterimol/B3: 3.98655
  Sterimol/B4: 6.4961  Sterimol/L: 17.2086 
 
 Surface and Volume Properties
  Accessible surface: 586.251  Positive charged surface: 252.382  Negative charged surface: 333.869  Volume: 312.75
  Hydrophobic surface: 440.689  Hydrophilic surface: 145.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.