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ASINEX-ZINC02597343

 MMsINC code: MMs00275621
Type: Ionized
Formula: C12H13BrNO3S-
SMILES:   Brc1ccc(NC(=O)CCCSCC(=O)[O-])cc1
InChI:   InChI=1/C12H14BrNO3S/c13-9-3-5-10(6-4-9)14-11(15)2-1-7-18-8-12(16)17/h3-6H,1-2,7-8H2,(H,14,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=41.0166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.21 g/mol  logS: -4.00922  SlogP: 1.6509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014385  Sterimol/B1: 2.70012  Sterimol/B2: 2.94897  Sterimol/B3: 2.95763
  Sterimol/B4: 4.8895  Sterimol/L: 19.473 
 
 Surface and Volume Properties
  Accessible surface: 536.187  Positive charged surface: 240.518  Negative charged surface: 295.669  Volume: 263.125
  Hydrophobic surface: 365.619  Hydrophilic surface: 170.568
 
 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:


MMs00275620
ASINEX-ZINC02597343