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PUBCHEM-ZINC05139073

 MMsINC code: MMs03211090
Type: Neutral
Formula: C11H13F2N5O3S
SMILES:   SC(C(F)F)C1OC(n2c3ncnc(N)c3nc2)C(O)C1O
InChI:   InChI=1/C11H13F2N5O3S/c12-8(13)7(22)6-4(19)5(20)11(21-6)18-2-17-3-9(14)15-1-16-10(3)18/h1-2,4-8,11,19-20,22H,(H2,14,15,16)/t4-,5+,6-,7+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.319 g/mol  logS: -2.68179  SlogP: 0.1066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0770768  Sterimol/B1: 2.61535  Sterimol/B2: 3.2348  Sterimol/B3: 4.77819
  Sterimol/B4: 5.66064  Sterimol/L: 14.0535 
 
 Surface and Volume Properties
  Accessible surface: 490.897  Positive charged surface: 306.929  Negative charged surface: 183.968  Volume: 260
  Hydrophobic surface: 138.782  Hydrophilic surface: 352.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03211091
PUBCHEM-ZINC05139073