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ENAMINE-ZINC02617115

 MMsINC code: MMs01253105
Type: Neutral
Formula: C20H18N4S3
SMILES:   s1c(nnc1SCc1nc(sc1)-c1ccccc1)Nc1cccc(C)c1C
InChI:   InChI=1/C20H18N4S3/c1-13-7-6-10-17(14(13)2)22-19-23-24-20(27-19)26-12-16-11-25-18(21-16)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=98.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.59 g/mol  logS: -8.67705  SlogP: 6.58074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361278  Sterimol/B1: 3.61353  Sterimol/B2: 4.12201  Sterimol/B3: 5.15767
  Sterimol/B4: 5.54666  Sterimol/L: 22.4411 
 
 Surface and Volume Properties
  Accessible surface: 690.393  Positive charged surface: 338.82  Negative charged surface: 351.573  Volume: 373.125
  Hydrophobic surface: 583.436  Hydrophilic surface: 106.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.