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PUBCHEM-ZINC04772076

 MMsINC code: MMs03168675
Type: Neutral
Formula: C11H14N4O4S
SMILES:   S=C1C=C(Nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C11H14N4O4S/c12-6-1-5(20)7-10(14-6)15(3-13-7)11-9(18)8(17)4(2-16)19-11/h1,3-4,8-9,11,16-18H,2H2,(H3,12,14,20)/t4-,8+,9+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.323 g/mol  logS: -1.73406  SlogP: -1.4663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943982  Sterimol/B1: 3.6113  Sterimol/B2: 4.13795  Sterimol/B3: 4.41105
  Sterimol/B4: 4.96713  Sterimol/L: 13.8597 
 
 Surface and Volume Properties
  Accessible surface: 493.413  Positive charged surface: 326.499  Negative charged surface: 166.914  Volume: 247.125
  Hydrophobic surface: 183.658  Hydrophilic surface: 309.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03168676
PUBCHEM-ZINC04772076