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ENAMINE-ZINC03561040

 MMsINC code: MMs01509000
Type: Neutral
Formula: C18H13N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2oc3c(c2)cccc3)cc1
InChI:   InChI=1/C18H13N3O4S2/c22-17(16-11-12-3-1-2-4-15(12)25-16)20-13-5-7-14(8-6-13)27(23,24)21-18-19-9-10-26-18/h1-11H,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=58.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -6.08633  SlogP: 3.9424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607547  Sterimol/B1: 3.8185  Sterimol/B2: 4.13304  Sterimol/B3: 4.78277
  Sterimol/B4: 5.52877  Sterimol/L: 18.0675 
 
 Surface and Volume Properties
  Accessible surface: 621.308  Positive charged surface: 323.07  Negative charged surface: 291.726  Volume: 331.625
  Hydrophobic surface: 452.574  Hydrophilic surface: 168.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.