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IBS-ZINC02403800

 MMsINC code: MMs01852800
Type: Ionized
Formula: C12H14BrN2O3S-
SMILES:   Brc1cc(NC(=O)NC(CCSC)C(=O)[O-])ccc1
InChI:   InChI=1/C12H15BrN2O3S/c1-19-6-5-10(11(16)17)15-12(18)14-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,14,15,18)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=21.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.225 g/mol  logS: -3.96852  SlogP: 1.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690472  Sterimol/B1: 2.25927  Sterimol/B2: 3.20822  Sterimol/B3: 3.67996
  Sterimol/B4: 9.0465  Sterimol/L: 14.7188 
 
 Surface and Volume Properties
  Accessible surface: 545.826  Positive charged surface: 238.507  Negative charged surface: 307.319  Volume: 277.25
  Hydrophobic surface: 376.319  Hydrophilic surface: 169.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01852799
IBS-ZINC02403800