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ENAMINE-ZINC02752080

 MMsINC code: MMs01287273
Type: Neutral
Formula: C13H13BrN2O2S2
SMILES:   Brc1sc(cc1)\C=C\1/NC(=S)N(CC2OCCC2)C/1=O
InChI:   InChI=1/C13H13BrN2O2S2/c14-11-4-3-9(20-11)6-10-12(17)16(13(19)15-10)7-8-2-1-5-18-8/h3-4,6,8H,1-2,5,7H2,(H,15,19)/b10-6-/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=48.6349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.295 g/mol  logS: -5.51206  SlogP: 2.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612167  Sterimol/B1: 2.89542  Sterimol/B2: 3.47909  Sterimol/B3: 5.02791
  Sterimol/B4: 5.81329  Sterimol/L: 16.0119 
 
 Surface and Volume Properties
  Accessible surface: 546.816  Positive charged surface: 259.505  Negative charged surface: 287.311  Volume: 286.625
  Hydrophobic surface: 432.686  Hydrophilic surface: 114.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.