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PUBCHEM-ZINC06019832

 MMsINC code: MMs03495036
Type: Neutral
Formula: C11H14N4O4S
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7+,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2547 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: 0.0696  Sterimol/B1: 3.07976  Sterimol/B2: 3.42706  Sterimol/B3: 3.4509
  Sterimol/B4: 4.61919  Sterimol/L: 15.6327 
 
 Surface and Volume Properties
  Accessible surface: 499.936  Positive charged surface: 364.483  Negative charged surface: 135.454  Volume: 250.75
  Hydrophobic surface: 247.821  Hydrophilic surface: 252.115
 
 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


MMs03495037
PUBCHEM-ZINC06019832