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CHEMBRIDGE-ZINC04737103

 MMsINC code: MMs00781290
Type: Neutral
Formula: C12H13BrN2O2S
SMILES:   Brc1ccc(NC(=O)CC2SCCNC2=O)cc1
InChI:   InChI=1/C12H13BrN2O2S/c13-8-1-3-9(4-2-8)15-11(16)7-10-12(17)14-5-6-18-10/h1-4,10H,5-7H2,(H,14,17)(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=63.1629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.218 g/mol  logS: -3.87257  SlogP: 2.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235684  Sterimol/B1: 2.66069  Sterimol/B2: 3.2398  Sterimol/B3: 3.26803
  Sterimol/B4: 5.07639  Sterimol/L: 16.2597 
 
 Surface and Volume Properties
  Accessible surface: 501.56  Positive charged surface: 274.746  Negative charged surface: 226.815  Volume: 253.875
  Hydrophobic surface: 373.557  Hydrophilic surface: 128.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.