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NCID-ZINC05187521

MMsINC code: MMs02446936

Type: Neutral
Formula: C11H15N5O4S
SMILES:   S(CC)c1ncnc2n(nnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H15N5O4S/c1-2-21-10-6-9(12-4-13-10)16(15-14-6)11-8(19)7(18)5(3-17)20-11/h4-5,7-8,11,17-19H,2-3H2,1H3/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.8475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.338 g/mol  logS: -1.94249  SlogP: -0.9597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503231  Sterimol/B1: 2.96049  Sterimol/B2: 3.22324  Sterimol/B3: 3.74009
  Sterimol/B4: 5.55504  Sterimol/L: 16.1027 
 
 Surface and Volume Properties
  Accessible surface: 520.889  Positive charged surface: 356.746  Negative charged surface: 164.143  Volume: 261
  Hydrophobic surface: 219.115  Hydrophilic surface: 301.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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


MMs02446937
NCID-ZINC05187521