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NCID-ZINC04791936

 MMsINC code: MMs02406308
Type: Neutral
Formula: C12H16N4O4S
SMILES:   S(CC)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H16N4O4S/c1-2-21-11-7-10(13-4-14-11)16(5-15-7)12-9(19)8(18)6(3-17)20-12/h4-6,8-9,12,17-19H,2-3H2,1H3/t6-,8+,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.35 g/mol  logS: -2.59041  SlogP: -0.3547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492008  Sterimol/B1: 2.86685  Sterimol/B2: 3.12383  Sterimol/B3: 3.88796
  Sterimol/B4: 5.7883  Sterimol/L: 16.0728 
 
 Surface and Volume Properties
  Accessible surface: 517.606  Positive charged surface: 384.389  Negative charged surface: 133.217  Volume: 266.125
  Hydrophobic surface: 245.547  Hydrophilic surface: 272.059
 
 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: no related molecules available.