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CHEMBRIDGE-ZINC00948651

 MMsINC code: MMs00647369
Type: Neutral
Formula: C14H10BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)CSc1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C14H10BrN3O2S/c15-10-5-3-9(4-6-10)11(19)8-21-14-16-13(17-18-14)12-2-1-7-20-12/h1-7H,8H2,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=60.5219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.223 g/mol  logS: -7.04927  SlogP: 3.8022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00302233  Sterimol/B1: 2.37481  Sterimol/B2: 2.3753  Sterimol/B3: 3.38943
  Sterimol/B4: 7.12018  Sterimol/L: 16.819 
 
 Surface and Volume Properties
  Accessible surface: 562.925  Positive charged surface: 236.704  Negative charged surface: 326.221  Volume: 286.125
  Hydrophobic surface: 397.717  Hydrophilic surface: 165.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.