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NCID-ZINC05080467

 MMsINC code: MMs02437133
Type: Neutral
Formula: C13H17N5O4S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC2C(OC(OC2)(C)C)C1O)N
InChI:   InChI=1/C13H17N5O4S/c1-13(2)20-3-5-8(22-13)7(19)11(21-5)18-4-15-6-9(18)16-12(14)17-10(6)23/h4-5,7-8,11,19H,3H2,1-2H3,(H3,14,16,17,23)/t5-,7-,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.376 g/mol  logS: -3.46852  SlogP: -0.3867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908321  Sterimol/B1: 2.14614  Sterimol/B2: 4.4885  Sterimol/B3: 4.86598
  Sterimol/B4: 5.52229  Sterimol/L: 14.8859 
 
 Surface and Volume Properties
  Accessible surface: 534.892  Positive charged surface: 348.957  Negative charged surface: 185.935  Volume: 283.5
  Hydrophobic surface: 234.058  Hydrophilic surface: 300.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.