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PUBCHEM-ZINC05709585

 MMsINC code: MMs03355104
Type: Neutral
Formula: C10H13BrN2O3S
SMILES:   BrCCC(=O)Nc1scc(n1)CC(OCC)=O
InChI:   InChI=1/C10H13BrN2O3S/c1-2-16-9(15)5-7-6-17-10(12-7)13-8(14)3-4-11/h6H,2-5H2,1H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=26.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.195 g/mol  logS: -2.95712  SlogP: 1.97217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0255429  Sterimol/B1: 2.88209  Sterimol/B2: 2.89256  Sterimol/B3: 3.21362
  Sterimol/B4: 6.15277  Sterimol/L: 17.736 
 
 Surface and Volume Properties
  Accessible surface: 526.396  Positive charged surface: 297.7  Negative charged surface: 228.696  Volume: 248.25
  Hydrophobic surface: 303.283  Hydrophilic surface: 223.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.