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ENAMINE-ZINC03412428

 MMsINC code: MMs01426647
Type: Neutral
Formula: C20H19N3O2S2
SMILES:   s1cccc1-c1c2c(sc1)N=C(NC2=O)C(Nc1cc(ccc1OC)C)C
InChI:   InChI=1/C20H19N3O2S2/c1-11-6-7-15(25-3)14(9-11)21-12(2)18-22-19(24)17-13(10-27-20(17)23-18)16-5-4-8-26-16/h4-10,12,21H,1-3H3,(H,22,23,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=98.7966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -6.6477  SlogP: 5.06762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339678  Sterimol/B1: 2.0974  Sterimol/B2: 2.61647  Sterimol/B3: 4.94629
  Sterimol/B4: 8.61674  Sterimol/L: 18.6016 
 
 Surface and Volume Properties
  Accessible surface: 652.236  Positive charged surface: 369.42  Negative charged surface: 282.816  Volume: 362.375
  Hydrophobic surface: 562.196  Hydrophilic surface: 90.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.