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CHEMBRIDGE-ZINC00693887

 MMsINC code: MMs00640863
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2cc(NC(=O)c3ccccc3)ccc2nc1SCC(=O)N(CC)CC
InChI:   InChI=1/C20H21N3O2S2/c1-3-23(4-2)18(24)13-26-20-22-16-11-10-15(12-17(16)27-20)21-19(25)14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=76.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -6.38412  SlogP: 4.5091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198422  Sterimol/B1: 2.0557  Sterimol/B2: 2.52139  Sterimol/B3: 4.71604
  Sterimol/B4: 6.64286  Sterimol/L: 22.8344 
 
 Surface and Volume Properties
  Accessible surface: 688.837  Positive charged surface: 383.45  Negative charged surface: 305.386  Volume: 372.875
  Hydrophobic surface: 522.204  Hydrophilic surface: 166.633
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.