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ASINEX-ZINC02075264

 MMsINC code: MMs00263421
Type: Neutral
Formula: C14H16BrN3O2S
SMILES:   BrCCC(=O)NN1C(=Nc2sc3CCCCc3c2C1=O)C
InChI:   InChI=1/C14H16BrN3O2S/c1-8-16-13-12(9-4-2-3-5-10(9)21-13)14(20)18(8)17-11(19)6-7-15/h2-7H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=48.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.271 g/mol  logS: -4.40658  SlogP: 2.94874  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0453014  Sterimol/B1: 2.49598  Sterimol/B2: 2.98452  Sterimol/B3: 3.18513
  Sterimol/B4: 7.94257  Sterimol/L: 16.4513 
 
 Surface and Volume Properties
  Accessible surface: 552.059  Positive charged surface: 311.051  Negative charged surface: 241.009  Volume: 294.75
  Hydrophobic surface: 378.576  Hydrophilic surface: 173.483
 
 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.