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PUBCHEM-ZINC05012565

 MMsINC code: MMs03189417
Type: Neutral
Formula: C11H16N6O3S
SMILES:   S(CC1OC(n2c3nc(nc(N)c3nc2)N)C(O)C1O)C
InChI:   InChI=1/C11H16N6O3S/c1-21-2-4-6(18)7(19)10(20-4)17-3-14-5-8(12)15-11(13)16-9(5)17/h3-4,6-7,10,18-19H,2H2,1H3,(H4,12,13,15,16)/t4-,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.354 g/mol  logS: -2.47972  SlogP: -0.9316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707  Sterimol/B1: 2.28048  Sterimol/B2: 2.97115  Sterimol/B3: 4.54244
  Sterimol/B4: 6.4256  Sterimol/L: 15.1916 
 
 Surface and Volume Properties
  Accessible surface: 523.8  Positive charged surface: 384.45  Negative charged surface: 139.349  Volume: 266
  Hydrophobic surface: 198.399  Hydrophilic surface: 325.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03189418
PUBCHEM-ZINC05012565