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IFLAB-ZINC05155029

 MMsINC code: MMs02076790
Type: Neutral
Formula: C13H13BrN2OS
SMILES:   Brc1ccc(cc1)CSC=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C13H13BrN2OS/c1-2-11-7-12(17)16-13(15-11)18-8-9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=2.59803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.23 g/mol  logS: -5.08066  SlogP: 3.7284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077684  Sterimol/B1: 2.4538  Sterimol/B2: 3.17055  Sterimol/B3: 3.96201
  Sterimol/B4: 7.19304  Sterimol/L: 15.8372 
 
 Surface and Volume Properties
  Accessible surface: 523.787  Positive charged surface: 250.984  Negative charged surface: 272.803  Volume: 265.375
  Hydrophobic surface: 373.775  Hydrophilic surface: 150.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.