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PUBCHEM-ZINC04879315

 MMsINC code: MMs03181373
Type: Neutral
Formula: C12H16N4O4S2
SMILES:   S(C)c1nc(SC)nc2ncn(c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H16N4O4S2/c1-21-10-6-9(14-12(15-10)22-2)13-4-16(6)11-8(19)7(18)5(3-17)20-11/h4-5,7-8,11,17-19H,3H2,1-2H3/t5-,7+,8+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.416 g/mol  logS: -3.88634  SlogP: -0.0229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587459  Sterimol/B1: 2.48686  Sterimol/B2: 2.52537  Sterimol/B3: 4.01524
  Sterimol/B4: 7.79204  Sterimol/L: 15.1889 
 
 Surface and Volume Properties
  Accessible surface: 534.805  Positive charged surface: 343.522  Negative charged surface: 191.283  Volume: 285.75
  Hydrophobic surface: 274.37  Hydrophilic surface: 260.435
 
 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


MMs03181374
PUBCHEM-ZINC04879315