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PUBCHEM-ZINC05581370

 MMsINC code: MMs03313461
Type: Ionized
Formula: C11H12N5O3S-
SMILES:   S1CC2(O)C(OC(n3c4ncnc(N)c4nc3)C2[O-])C1
InChI:   InChI=1/C11H12N5O3S/c12-8-6-9(14-3-13-8)16(4-15-6)10-7(17)11(18)2-20-1-5(11)19-10/h3-5,7,10,18H,1-2H2,(H2,12,13,14)/q-1/t5-,7+,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.315 g/mol  logS: -2.37746  SlogP: -0.3216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899684  Sterimol/B1: 2.53723  Sterimol/B2: 3.40392  Sterimol/B3: 4.69172
  Sterimol/B4: 5.9087  Sterimol/L: 14.1563 
 
 Surface and Volume Properties
  Accessible surface: 461.582  Positive charged surface: 306.95  Negative charged surface: 154.631  Volume: 239.625
  Hydrophobic surface: 189.207  Hydrophilic surface: 272.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs03313460
PUBCHEM-ZINC05581370