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ENAMINE-ZINC03534503

 MMsINC code: MMs01495558
Type: Neutral
Formula: C12H12BrNO5S
SMILES:   Brc1ccc(NC(=O)CSC(CC(O)=O)C(O)=O)cc1
InChI:   InChI=1/C12H12BrNO5S/c13-7-1-3-8(4-2-7)14-10(15)6-20-9(12(18)19)5-11(16)17/h1-4,9H,5-6H2,(H,14,15)(H,16,17)(H,18,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=53.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.2 g/mol  logS: -3.54284  SlogP: 2.0487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775322  Sterimol/B1: 2.90188  Sterimol/B2: 4.6113  Sterimol/B3: 4.69362
  Sterimol/B4: 4.70549  Sterimol/L: 16.8745 
 
 Surface and Volume Properties
  Accessible surface: 545.599  Positive charged surface: 262.89  Negative charged surface: 282.708  Volume: 270.75
  Hydrophobic surface: 307.469  Hydrophilic surface: 238.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01495559
ENAMINE-ZINC03534503