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PUBCHEM-ZINC04879314

 MMsINC code: MMs03181372
Type: Ionized
Formula: C12H15N4O4S2-
SMILES:   S(C)c1nc(SC)nc2ncn(c12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H15N4O4S2/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/h4-5,7-8,11,17-18H,3H2,1-2H3/q-1/t5-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.408 g/mol  logS: -3.95786  SlogP: 0.4153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080649  Sterimol/B1: 2.49466  Sterimol/B2: 3.60814  Sterimol/B3: 3.75529
  Sterimol/B4: 7.74491  Sterimol/L: 15.2492 
 
 Surface and Volume Properties
  Accessible surface: 523.754  Positive charged surface: 299.716  Negative charged surface: 224.038  Volume: 284.25
  Hydrophobic surface: 286.22  Hydrophilic surface: 237.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs03181371
PUBCHEM-ZINC04879314