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ASINEX-ZINC02350395

 MMsINC code: MMs00269841
Type: Neutral
Formula: C11H13BrN2O3S
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)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=48.9446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.206 g/mol  logS: -2.55275  SlogP: 1.7802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900642  Sterimol/B1: 2.05156  Sterimol/B2: 3.32232  Sterimol/B3: 3.59226
  Sterimol/B4: 8.90371  Sterimol/L: 14.899 
 
 Surface and Volume Properties
  Accessible surface: 521.922  Positive charged surface: 265.344  Negative charged surface: 256.578  Volume: 259.25
  Hydrophobic surface: 346.458  Hydrophilic surface: 175.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00269842
ASINEX-ZINC02350395