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PUBCHEM-ZINC04822746

 MMsINC code: MMs03175262
Type: Neutral
Formula: C12H15N5O4S
SMILES:   S=C(N)c1c2c(ncnc2N)n(c1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H15N5O4S/c13-9-6-4(10(14)22)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)21-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,22)(H2,13,15,16)/t5-,7+,8-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.349 g/mol  logS: -2.61095  SlogP: -1.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100787  Sterimol/B1: 3.43421  Sterimol/B2: 3.87183  Sterimol/B3: 4.60924
  Sterimol/B4: 6.46812  Sterimol/L: 13.7623 
 
 Surface and Volume Properties
  Accessible surface: 528.674  Positive charged surface: 355.614  Negative charged surface: 169.127  Volume: 272.25
  Hydrophobic surface: 137.25  Hydrophilic surface: 391.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03175263
PUBCHEM-ZINC04822746