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IBS-ZINC00495561

 MMsINC code: MMs01739818
Type: Neutral
Formula: C9H9BrN2O3S
SMILES:   Brc1cc(cnc1)C(=O)NC(C(O)=O)CS
InChI:   InChI=1/C9H9BrN2O3S/c10-6-1-5(2-11-3-6)8(13)12-7(4-16)9(14)15/h1-3,7,16H,4H2,(H,12,13)(H,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=59.0512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.152 g/mol  logS: -2.34756  SlogP: 0.9569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0701897  Sterimol/B1: 2.37278  Sterimol/B2: 3.7053  Sterimol/B3: 3.96581
  Sterimol/B4: 4.79375  Sterimol/L: 13.8579 
 
 Surface and Volume Properties
  Accessible surface: 449.627  Positive charged surface: 233.568  Negative charged surface: 216.059  Volume: 222.125
  Hydrophobic surface: 281.874  Hydrophilic surface: 167.753
 
 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


MMs01739819
IBS-ZINC00495561