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PUBCHEM-ZINC04822571

 MMsINC code: MMs03175226
Type: Neutral
Formula: C11H15N7O3S
SMILES:   S=C(NC1C(O)C(OC1CO)n1c2ncnc(N)c2nc1)N
InChI:   InChI=1/C11H15N7O3S/c12-8-6-9(15-2-14-8)18(3-16-6)10-7(20)5(17-11(13)22)4(1-19)21-10/h2-5,7,10,19-20H,1H2,(H2,12,14,15)(H3,13,17,22)/t4-,5+,7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.353 g/mol  logS: -2.32007  SlogP: -2.0436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134236  Sterimol/B1: 2.56736  Sterimol/B2: 4.19925  Sterimol/B3: 4.4739
  Sterimol/B4: 5.45579  Sterimol/L: 15.1718 
 
 Surface and Volume Properties
  Accessible surface: 518.153  Positive charged surface: 363.208  Negative charged surface: 154.946  Volume: 269.75
  Hydrophobic surface: 130.681  Hydrophilic surface: 387.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03175227
PUBCHEM-ZINC04822571