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CHEMBRIDGE-ZINC01122477

 MMsINC code: MMs00664909
Type: Neutral
Formula: C16H13BrN2O4S
SMILES:   Brc1sc(cc1)C(=O)CC1(O)c2c(N(CC(=O)N)C1=O)cccc2
InChI:   InChI=1/C16H13BrN2O4S/c17-13-6-5-12(24-13)11(20)7-16(23)9-3-1-2-4-10(9)19(15(16)22)8-14(18)21/h1-6,23H,7-8H2,(H2,18,21)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=75.6071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.26 g/mol  logS: -4.86889  SlogP: 2.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827068  Sterimol/B1: 2.55497  Sterimol/B2: 3.89135  Sterimol/B3: 4.4088
  Sterimol/B4: 8.53038  Sterimol/L: 15.9049 
 
 Surface and Volume Properties
  Accessible surface: 580.603  Positive charged surface: 259.11  Negative charged surface: 321.493  Volume: 313.75
  Hydrophobic surface: 399.658  Hydrophilic surface: 180.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.