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NCID-ZINC01631013

 MMsINC code: MMs02276061
Type: Neutral
Formula: C19H13N3O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3c2cccc3)cc1
InChI:   InChI=1/C19H13N3O4S2/c23-17-11-16(14-3-1-2-4-15(14)18(17)24)21-12-5-7-13(8-6-12)28(25,26)22-19-20-9-10-27-19/h1-11,21H,(H,20,22)

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Potential Energy
Epot(MMFF94)=94.8263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.462 g/mol  logS: -5.43892  SlogP: 3.1623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181022  Sterimol/B1: 3.04618  Sterimol/B2: 3.08502  Sterimol/B3: 5.92292
  Sterimol/B4: 7.12028  Sterimol/L: 14.2599 
 
 Surface and Volume Properties
  Accessible surface: 598.975  Positive charged surface: 301.595  Negative charged surface: 297.38  Volume: 340.125
  Hydrophobic surface: 376.464  Hydrophilic surface: 222.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.