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NCID-ZINC05665543

 MMsINC code: MMs02485889
Type: Neutral
Formula: C13H20N4O5S2
SMILES:   S(C)c1ncnc2n(cnc12)C(SC)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C13H20N4O5S2/c1-23-12-7-11(14-4-15-12)17(5-16-7)13(24-2)10(22)9(21)8(20)6(19)3-18/h4-6,8-10,13,18-22H,3H2,1-2H3/t6-,8-,9-,10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.458 g/mol  logS: -2.55852  SlogP: -1.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110644  Sterimol/B1: 3.44634  Sterimol/B2: 3.96279  Sterimol/B3: 4.72336
  Sterimol/B4: 8.12114  Sterimol/L: 14.9808 
 
 Surface and Volume Properties
  Accessible surface: 578.757  Positive charged surface: 375.361  Negative charged surface: 203.396  Volume: 321.5
  Hydrophobic surface: 287.792  Hydrophilic surface: 290.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02485890
NCID-ZINC05665543