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NCID-ZINC04896442

 MMsINC code: MMs02413523
Type: Neutral
Formula: C11H14ClN5O6S
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1OS(=O)(=O)C
InChI:   InChI=1/C11H14ClN5O6S/c1-24(20,21)23-7-6(19)4(2-18)22-10(7)17-3-14-5-8(13)15-11(12)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H2,13,15,16)/t4-,6-,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.781 g/mol  logS: -2.86698  SlogP: -1.2472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155582  Sterimol/B1: 2.57508  Sterimol/B2: 2.81327  Sterimol/B3: 6.25674
  Sterimol/B4: 8.23422  Sterimol/L: 13.7419 
 
 Surface and Volume Properties
  Accessible surface: 547.494  Positive charged surface: 310.566  Negative charged surface: 236.928  Volume: 287.625
  Hydrophobic surface: 258.205  Hydrophilic surface: 289.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02413524
NCID-ZINC04896442