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IBS-ZINC02314987

 MMsINC code: MMs01830387
Type: Neutral
Formula: C19H14F3NO4S3
SMILES:   S1\C(=C/c2oc(cc2)-c2cc(ccc2)C(F)(F)F)\C(=O)N(C2CCS(=O)(=O)C2
)C1=S
InChI:   InChI=1/C19H14F3NO4S3/c20-19(21,22)12-3-1-2-11(8-12)15-5-4-14(27-15)9-16-17(24)23(18(28)29-16)13-6-7-30(25,26)10-13/h1-5,8-9,13H,6-7,10H2/b16-9-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.516 g/mol  logS: -7.90303  SlogP: 4.6652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288229  Sterimol/B1: 3.54577  Sterimol/B2: 3.62005  Sterimol/B3: 5.36102
  Sterimol/B4: 6.30013  Sterimol/L: 18.4548 
 
 Surface and Volume Properties
  Accessible surface: 651.712  Positive charged surface: 244.93  Negative charged surface: 406.782  Volume: 367
  Hydrophobic surface: 367.216  Hydrophilic surface: 284.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.