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ENAMINE-ZINC03334468

 MMsINC code: MMs01378845
Type: Neutral
Formula: C11H12N6O5S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)COC(=O)Cn2nnnc2)cc1
InChI:   InChI=1/C11H12N6O5S/c12-23(20,21)9-3-1-8(2-4-9)14-10(18)6-22-11(19)5-17-7-13-15-16-17/h1-4,7H,5-6H2,(H,14,18)(H2,12,20,21)

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Potential Energy
Epot(MMFF94)=35.4962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.32 g/mol  logS: -1.86068  SlogP: -1.2312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0194502  Sterimol/B1: 2.83928  Sterimol/B2: 3.29258  Sterimol/B3: 3.3206
  Sterimol/B4: 4.80259  Sterimol/L: 19.3775 
 
 Surface and Volume Properties
  Accessible surface: 560.868  Positive charged surface: 298.996  Negative charged surface: 227.145  Volume: 269.125
  Hydrophobic surface: 297.036  Hydrophilic surface: 263.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01378846
ENAMINE-ZINC03334468