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NCID-ZINC05047531

 MMsINC code: MMs02432167
Type: Neutral
Formula: C14H15N5O4S
SMILES:   s1cccc1Nc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H15N5O4S/c20-4-7-10(21)11(22)14(23-7)19-6-17-9-12(15-5-16-13(9)19)18-8-2-1-3-24-8/h1-3,5-7,10-11,14,20-22H,4H2,(H,15,16,18)/t7-,10+,11+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.371 g/mol  logS: -2.82713  SlogP: 0.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444131  Sterimol/B1: 3.14895  Sterimol/B2: 3.66095  Sterimol/B3: 3.76265
  Sterimol/B4: 5.30497  Sterimol/L: 17.6049 
 
 Surface and Volume Properties
  Accessible surface: 559.092  Positive charged surface: 390.155  Negative charged surface: 168.937  Volume: 292.75
  Hydrophobic surface: 336.151  Hydrophilic surface: 222.941
 
 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


MMs02432168
NCID-ZINC05047531