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NCID-ZINC04972931

 MMsINC code: MMs02421700
Type: Neutral
Formula: C15H20N4O5S
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(CCC(OCC)=O)C(O)C1O
InChI:   InChI=1/C15H20N4O5S/c1-3-23-9(20)5-4-8-11(21)12(22)15(24-8)19-7-18-10-13(19)16-6-17-14(10)25-2/h6-8,11-12,15,21-22H,3-5H2,1-2H3/t8-,11+,12+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.414 g/mol  logS: -3.28481  SlogP: 0.6062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454979  Sterimol/B1: 2.40723  Sterimol/B2: 3.31989  Sterimol/B3: 3.65843
  Sterimol/B4: 7.52902  Sterimol/L: 19.8153 
 
 Surface and Volume Properties
  Accessible surface: 625.777  Positive charged surface: 453.865  Negative charged surface: 171.912  Volume: 324.375
  Hydrophobic surface: 374.785  Hydrophilic surface: 250.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02421701
NCID-ZINC04972931