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IBS-ZINC02272662

 MMsINC code: MMs01820724
Type: Ionized
Formula: C17H20N5O4S-
SMILES:   S(=O)([O-])(=[NH])c1cc(-c2nc(O)c3n(nc(c3n2)CCC)C)c(OCC)cc1
InChI:   InChI=1/C17H20N5O4S/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H2-,18,19,20,23,24,25)/q-1

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Potential Energy
Epot(MMFF94)=29.7828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.444 g/mol  logS: -4.72721  SlogP: 2.41787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171396  Sterimol/B1: 2.57543  Sterimol/B2: 3.5433  Sterimol/B3: 6.66257
  Sterimol/B4: 8.64151  Sterimol/L: 13.4002 
 
 Surface and Volume Properties
  Accessible surface: 652.184  Positive charged surface: 410.993  Negative charged surface: 236.429  Volume: 344.625
  Hydrophobic surface: 421.958  Hydrophilic surface: 230.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 3  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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Parent related molecule:


MMs01820723
IBS-ZINC02272662