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ASINEX-ZINC02350395

 MMsINC code: MMs00269842
Type: Ionized
Formula: C11H12BrN2O3S-
SMILES:   Brc1cc(cnc1)C(=O)NC(CCSC)C(=O)[O-]
InChI:   InChI=1/C11H13BrN2O3S/c1-18-3-2-9(11(16)17)14-10(15)7-4-8(12)6-13-5-7/h4-6,9H,2-3H2,1H3,(H,14,15)(H,16,17)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=47.0331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.198 g/mol  logS: -2.8132  SlogP: 0.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110357  Sterimol/B1: 2.08448  Sterimol/B2: 3.13708  Sterimol/B3: 3.97713
  Sterimol/B4: 8.49593  Sterimol/L: 13.7269 
 
 Surface and Volume Properties
  Accessible surface: 512.373  Positive charged surface: 235.076  Negative charged surface: 277.297  Volume: 257.375
  Hydrophobic surface: 338.807  Hydrophilic surface: 173.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00269841
ASINEX-ZINC02350395