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ENAMINE-ZINC03530896

 MMsINC code: MMs01493678
Type: Neutral
Formula: C12H13BrN2O5S
SMILES:   Brc1cc(cnc1)C(OCC(=O)NC1CCS(=O)(=O)C1)=O
InChI:   InChI=1/C12H13BrN2O5S/c13-9-3-8(4-14-5-9)12(17)20-6-11(16)15-10-1-2-21(18,19)7-10/h3-5,10H,1-2,6-7H2,(H,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=51.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.215 g/mol  logS: -2.23321  SlogP: 0.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330816  Sterimol/B1: 3.05058  Sterimol/B2: 3.49508  Sterimol/B3: 3.51802
  Sterimol/B4: 4.8674  Sterimol/L: 18.3426 
 
 Surface and Volume Properties
  Accessible surface: 552.361  Positive charged surface: 290.17  Negative charged surface: 262.19  Volume: 276.875
  Hydrophobic surface: 379.372  Hydrophilic surface: 172.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.