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NCID-ZINC01653133

 MMsINC code: MMs02292222
Type: Neutral
Formula: C18H18N4O4S2
SMILES:   S(=O)(=O)(Nc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1)c1ccc(N)cc1
InChI:   InChI=1/C18H18N4O4S2/c19-13-4-8-17(9-5-13)27(23,24)21-15-2-1-3-16(12-15)22-28(25,26)18-10-6-14(20)7-11-18/h1-12,21-22H,19-20H2

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Potential Energy
Epot(MMFF94)=63.5231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.498 g/mol  logS: -4.15032  SlogP: 2.4526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267774  Sterimol/B1: 2.52814  Sterimol/B2: 5.08241  Sterimol/B3: 5.26838
  Sterimol/B4: 7.06772  Sterimol/L: 11.8613 
 
 Surface and Volume Properties
  Accessible surface: 550.361  Positive charged surface: 299.738  Negative charged surface: 250.623  Volume: 354.125
  Hydrophobic surface: 308.534  Hydrophilic surface: 241.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.