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IFLAB-ZINC04248492

 MMsINC code: MMs02029137
Type: Neutral
Formula: C17H17N3O4S
SMILES:   S(=O)(=O)(NCCc1nc2n(c1)C=CC=C2)c1cc2OCCOc2cc1
InChI:   InChI=1/C17H17N3O4S/c21-25(22,14-4-5-15-16(11-14)24-10-9-23-15)18-7-6-13-12-20-8-2-1-3-17(20)19-13/h1-5,8,11-12,18H,6-7,9-10H2

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Potential Energy
Epot(MMFF94)=49.5346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.406 g/mol  logS: -2.68559  SlogP: 1.67277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499491  Sterimol/B1: 2.65693  Sterimol/B2: 3.01947  Sterimol/B3: 4.35926
  Sterimol/B4: 8.67597  Sterimol/L: 15.8855 
 
 Surface and Volume Properties
  Accessible surface: 601.81  Positive charged surface: 368.707  Negative charged surface: 233.102  Volume: 313.25
  Hydrophobic surface: 468.394  Hydrophilic surface: 133.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.