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PUBCHEM-ZINC05929357

 MMsINC code: MMs03448350
Type: Neutral
Formula: C11H14FN5O3S
SMILES:   S(C)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1F
InChI:   InChI=1/C11H14FN5O3S/c1-21-11-15-8(13)6-9(16-11)17(3-14-6)10-5(12)7(19)4(2-18)20-10/h3-5,7,10,18-19H,2H2,1H3,(H2,13,15,16)/t4-,5-,7-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.329 g/mol  logS: -3.11205  SlogP: 0.2345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058644  Sterimol/B1: 2.79057  Sterimol/B2: 3.03776  Sterimol/B3: 3.8784
  Sterimol/B4: 6.34051  Sterimol/L: 15.3237 
 
 Surface and Volume Properties
  Accessible surface: 513.776  Positive charged surface: 342.644  Negative charged surface: 171.132  Volume: 258.25
  Hydrophobic surface: 215.41  Hydrophilic surface: 298.366
 
 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: no related molecules available.