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PUBCHEM-ZINC05594707

 MMsINC code: MMs03317872
Type: Neutral
Formula: C11H12F3N5O3S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)C(F)(F)F
InChI:   InChI=1/C11H12F3N5O3S/c12-11(13,14)23-1-4-6(20)7(21)10(22-4)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-21H,1H2,(H2,15,16,17)/t4-,6+,7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.309 g/mol  logS: -3.29605  SlogP: 0.7961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725054  Sterimol/B1: 2.26743  Sterimol/B2: 3.94747  Sterimol/B3: 4.9351
  Sterimol/B4: 5.48323  Sterimol/L: 15.6868 
 
 Surface and Volume Properties
  Accessible surface: 526.851  Positive charged surface: 316.854  Negative charged surface: 209.996  Volume: 265.375
  Hydrophobic surface: 143.737  Hydrophilic surface: 383.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03317873
PUBCHEM-ZINC05594707