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ASINEX-ZINC01766182

 MMsINC code: MMs00256535
Type: Ionized
Formula: C13H13BrN3O2S-
SMILES:   Brc1cc2c(ncnc2NC(CCSC)C(=O)[O-])cc1
InChI:   InChI=1/C13H14BrN3O2S/c1-20-5-4-11(13(18)19)17-12-9-6-8(14)2-3-10(9)15-7-16-12/h2-3,6-7,11H,4-5H2,1H3,(H,18,19)(H,15,16,17)/p-1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=55.5032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.236 g/mol  logS: -4.78247  SlogP: 1.6758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173767  Sterimol/B1: 2.05073  Sterimol/B2: 3.53458  Sterimol/B3: 5.37007
  Sterimol/B4: 8.45744  Sterimol/L: 12.8557 
 
 Surface and Volume Properties
  Accessible surface: 530.719  Positive charged surface: 241.009  Negative charged surface: 285.401  Volume: 281.125
  Hydrophobic surface: 349.924  Hydrophilic surface: 180.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00256534
ASINEX-ZINC01766182