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NCID-ZINC05063029

 MMsINC code: MMs02434812
Type: Neutral
Formula: C13H17N5O3S
SMILES:   S(CC=C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1)N
InChI:   InChI=1/C13H17N5O3S/c1-2-3-22-12-10-11(16-13(14)17-12)18(6-15-10)9-4-7(20)8(5-19)21-9/h2,6-9,19-20H,1,3-5H2,(H2,14,16,17)/t7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.377 g/mol  logS: -3.48636  SlogP: 0.4228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399229  Sterimol/B1: 2.66025  Sterimol/B2: 3.02389  Sterimol/B3: 3.57159
  Sterimol/B4: 6.45916  Sterimol/L: 17.8063 
 
 Surface and Volume Properties
  Accessible surface: 569.855  Positive charged surface: 401.763  Negative charged surface: 168.092  Volume: 284.625
  Hydrophobic surface: 248.139  Hydrophilic surface: 321.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.