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PUBCHEM-ZINC04809092

 MMsINC code: MMs03173817
Type: Neutral
Formula: C10H13N5O3S
SMILES:   SC1C(O)C(OC1CO)n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(19)4(1-16)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.312 g/mol  logS: -2.15368  SlogP: -0.947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0771627  Sterimol/B1: 2.49442  Sterimol/B2: 2.79682  Sterimol/B3: 3.91468
  Sterimol/B4: 5.56779  Sterimol/L: 12.9909 
 
 Surface and Volume Properties
  Accessible surface: 454.422  Positive charged surface: 328.016  Negative charged surface: 126.406  Volume: 232.5
  Hydrophobic surface: 154.928  Hydrophilic surface: 299.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.