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NANOSIN-ZINC03909670

 MMsINC code: MMs02204014
Type: Ionized
Formula: C12H8BrN2O2S-
SMILES:   Brc1cc(sc1)\C=N\Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H9BrN2O2S/c13-9-5-11(18-7-9)6-14-15-10-3-1-8(2-4-10)12(16)17/h1-7,15H,(H,16,17)/p-1/b14-6+

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Potential Energy
Epot(MMFF94)=51.9394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.178 g/mol  logS: -4.13382  SlogP: 2.3201  Reactive groups: 0
 
 Topological Properties
  Globularity: 7.60477e-09  Sterimol/B1: 2.18457  Sterimol/B2: 2.18543  Sterimol/B3: 3.05112
  Sterimol/B4: 5.02098  Sterimol/L: 17.8549 
 
 Surface and Volume Properties
  Accessible surface: 498.849  Positive charged surface: 179.718  Negative charged surface: 319.13  Volume: 249.625
  Hydrophobic surface: 367.85  Hydrophilic surface: 130.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02204013
NANOSIN-ZINC03909670