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PUBCHEM-ZINC03787114

 MMsINC code: MMs03076170
Type: Neutral
Formula: C11H13BrN2O4S
SMILES:   Br\C=C\C1=CN(C2SC(CO)C(O)C2)C(=O)NC1=O
InChI:   InChI=1/C11H13BrN2O4S/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=46.3747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.205 g/mol  logS: -2.50089  SlogP: 0.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908791  Sterimol/B1: 2.77367  Sterimol/B2: 3.42211  Sterimol/B3: 4.19629
  Sterimol/B4: 4.78197  Sterimol/L: 15.9237 
 
 Surface and Volume Properties
  Accessible surface: 499.704  Positive charged surface: 262.99  Negative charged surface: 236.714  Volume: 258.875
  Hydrophobic surface: 294.855  Hydrophilic surface: 204.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.