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ASINEX-ZINC00633624

 MMsINC code: MMs00143841
Type: Neutral
Formula: C18H19BrN2O3S
SMILES:   Brc1cc(ccc1OCC(=O)Nc1sc2c(CCCC2)c1C(=O)N)C
InChI:   InChI=1/C18H19BrN2O3S/c1-10-6-7-13(12(19)8-10)24-9-15(22)21-18-16(17(20)23)11-4-2-3-5-14(11)25-18/h6-8H,2-5,9H2,1H3,(H2,20,23)(H,21,22)

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Potential Energy
Epot(MMFF94)=83.9595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.331 g/mol  logS: -6.30194  SlogP: 3.81416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152883  Sterimol/B1: 3.0369  Sterimol/B2: 3.10073  Sterimol/B3: 5.17804
  Sterimol/B4: 5.86077  Sterimol/L: 19.4404 
 
 Surface and Volume Properties
  Accessible surface: 644.732  Positive charged surface: 370.499  Negative charged surface: 274.234  Volume: 348.375
  Hydrophobic surface: 509.098  Hydrophilic surface: 135.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.