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PUBCHEM-ZINC04879878

 MMsINC code: MMs03181449
Type: Neutral
Formula: C11H14N4O4S
SMILES:   S(C)c1ncnc2ncn(c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)14-4-15(6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.323 g/mol  logS: -2.2632  SlogP: -0.7448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703678  Sterimol/B1: 2.45502  Sterimol/B2: 2.53986  Sterimol/B3: 3.99713
  Sterimol/B4: 6.87923  Sterimol/L: 13.2821 
 
 Surface and Volume Properties
  Accessible surface: 468.469  Positive charged surface: 330.141  Negative charged surface: 138.329  Volume: 249.375
  Hydrophobic surface: 215.968  Hydrophilic surface: 252.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs03181450
PUBCHEM-ZINC04879878