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PUBCHEM-ZINC06091008

 MMsINC code: MMs03536972
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)=53.9576 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: 0.089789  Sterimol/B1: 3.30245  Sterimol/B2: 3.60866  Sterimol/B3: 4.17093
  Sterimol/B4: 4.95704  Sterimol/L: 14.7949 
 
 Surface and Volume Properties
  Accessible surface: 486.268  Positive charged surface: 273.054  Negative charged surface: 213.214  Volume: 257.75
  Hydrophobic surface: 277.437  Hydrophilic surface: 208.831
 
 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.