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ENAMINE-ZINC03534501

 MMsINC code: MMs01495556
Type: Ionized
Formula: C12H10BrNO5S-2
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)/p-2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.184 g/mol  logS: -4.06374  SlogP: -0.6207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325243  Sterimol/B1: 2.77561  Sterimol/B2: 3.1703  Sterimol/B3: 3.4411
  Sterimol/B4: 5.49618  Sterimol/L: 16.9244 
 
 Surface and Volume Properties
  Accessible surface: 510.465  Positive charged surface: 187.511  Negative charged surface: 322.954  Volume: 266.375
  Hydrophobic surface: 299.46  Hydrophilic surface: 211.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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MMs01495555
ENAMINE-ZINC03534501