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IFLAB-ZINC04270361

 MMsINC code: MMs02032486
Type: Neutral
Formula: C20H22N4O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(ccc1)-c1nnc(N2CCCCCC2)cc1
InChI:   InChI=1/C20H22N4O2S2/c25-28(26,20-9-6-14-27-20)23-17-8-5-7-16(15-17)18-10-11-19(22-21-18)24-12-3-1-2-4-13-24/h5-11,14-15,23H,1-4,12-13H2

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Potential Energy
Epot(MMFF94)=140.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.554 g/mol  logS: -5.33618  SlogP: 4.3863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895266  Sterimol/B1: 2.30655  Sterimol/B2: 4.40715  Sterimol/B3: 4.5285
  Sterimol/B4: 8.35145  Sterimol/L: 17.6838 
 
 Surface and Volume Properties
  Accessible surface: 654.205  Positive charged surface: 361.002  Negative charged surface: 288.23  Volume: 371.375
  Hydrophobic surface: 524.193  Hydrophilic surface: 130.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.