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ENAMINE-ZINC03605747

 MMsINC code: MMs01522402
Type: Neutral
Formula: C16H17N5O5S
SMILES:   S(CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)c1nc(N)cc(n1)N
InChI:   InChI=1/C16H17N5O5S/c1-25-14(23)8-3-4-9(15(24)26-2)10(5-8)19-13(22)7-27-16-20-11(17)6-12(18)21-16/h3-6H,7H2,1-2H3,(H,19,22)(H4,17,18,20,21)

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Potential Energy
Epot(MMFF94)=54.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.408 g/mol  logS: -4.73505  SlogP: 0.945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217248  Sterimol/B1: 2.16246  Sterimol/B2: 3.03012  Sterimol/B3: 3.09982
  Sterimol/B4: 11.1542  Sterimol/L: 18.8681 
 
 Surface and Volume Properties
  Accessible surface: 658.99  Positive charged surface: 468.27  Negative charged surface: 190.72  Volume: 337.125
  Hydrophobic surface: 338.601  Hydrophilic surface: 320.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.