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CHEMBRIDGE-ZINC02879516

 MMsINC code: MMs00733016
Type: Neutral
Formula: C12H11F3N4O2S2
SMILES:   S1C(C)C(=O)N=C1NC(=O)CSc1nc(cc(n1)C)C(F)(F)F
InChI:   InChI=1/C12H11F3N4O2S2/c1-5-3-7(12(13,14)15)17-10(16-5)22-4-8(20)18-11-19-9(21)6(2)23-11/h3,6H,4H2,1-2H3,(H,18,19,20,21)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.372 g/mol  logS: -5.99959  SlogP: 2.34152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167341  Sterimol/B1: 1.969  Sterimol/B2: 2.85699  Sterimol/B3: 3.16557
  Sterimol/B4: 7.28519  Sterimol/L: 18.0805 
 
 Surface and Volume Properties
  Accessible surface: 568.017  Positive charged surface: 259.809  Negative charged surface: 308.208  Volume: 278.875
  Hydrophobic surface: 224.846  Hydrophilic surface: 343.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.