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PUBCHEM-ZINC05499932

 MMsINC code: MMs03287957
Type: Neutral
Formula: C12H17N5O4S
SMILES:   S(CC)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H17N5O4S/c1-2-22-12-15-9(13)6-10(16-12)17(4-14-6)11-8(20)7(19)5(3-18)21-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,15,16)/t5-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.365 g/mol  logS: -2.91303  SlogP: -0.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058865  Sterimol/B1: 2.2324  Sterimol/B2: 3.49007  Sterimol/B3: 4.41627
  Sterimol/B4: 7.25099  Sterimol/L: 16.9052 
 
 Surface and Volume Properties
  Accessible surface: 552.169  Positive charged surface: 411.344  Negative charged surface: 140.825  Volume: 278.875
  Hydrophobic surface: 240.871  Hydrophilic surface: 311.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03287958
PUBCHEM-ZINC05499932