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CHEMBRIDGE-ZINC01144384

 MMsINC code: MMs00670938
Type: Neutral
Formula: C13H14BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)NC(C(=O)NC=1SCCN=1)C
InChI:   InChI=1/C13H14BrN3O2S/c1-8(11(18)17-13-15-6-7-20-13)16-12(19)9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H,16,19)(H,15,17,18)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=53.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.244 g/mol  logS: -4.79994  SlogP: 1.7864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032149  Sterimol/B1: 2.13192  Sterimol/B2: 2.42308  Sterimol/B3: 3.91393
  Sterimol/B4: 6.92245  Sterimol/L: 17.6241 
 
 Surface and Volume Properties
  Accessible surface: 545.512  Positive charged surface: 284.454  Negative charged surface: 261.057  Volume: 284.125
  Hydrophobic surface: 388.753  Hydrophilic surface: 156.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.