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IBS-ZINC02132305

 MMsINC code: MMs01793212
Type: Neutral
Formula: C15H20BrN3O4S
SMILES:   Brc1cc(cnc1)C(=O)NCC(=O)NC(CCSC)C(OCC)=O
InChI:   InChI=1/C15H20BrN3O4S/c1-3-23-15(22)12(4-5-24-2)19-13(20)9-18-14(21)10-6-11(16)8-17-7-10/h6-8,12H,3-5,9H2,1-2H3,(H,18,21)(H,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=71.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.312 g/mol  logS: -3.46486  SlogP: 1.3749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438842  Sterimol/B1: 2.65597  Sterimol/B2: 3.06721  Sterimol/B3: 4.23102
  Sterimol/B4: 8.07751  Sterimol/L: 20.6292 
 
 Surface and Volume Properties
  Accessible surface: 673.138  Positive charged surface: 395.104  Negative charged surface: 278.034  Volume: 341.625
  Hydrophobic surface: 479.637  Hydrophilic surface: 193.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.