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IBS-ZINC00495560

 MMsINC code: MMs01739816
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-/m0/s1

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Potential Energy
Epot(MMFF94)=60.3572 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: 0.0715866  Sterimol/B1: 2.37699  Sterimol/B2: 3.69509  Sterimol/B3: 3.93292
  Sterimol/B4: 4.77374  Sterimol/L: 13.8674 
 
 Surface and Volume Properties
  Accessible surface: 449.314  Positive charged surface: 232.63  Negative charged surface: 216.684  Volume: 222.5
  Hydrophobic surface: 280.818  Hydrophilic surface: 168.496
 
 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


MMs01739817
IBS-ZINC00495560