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COMGENEX-ZINC04872981

 MMsINC code: MMs01164230
Type: Neutral
Formula: C17H20BrN3O2S
SMILES:   Brc1cc(ccc1)C(=O)N(CCCC)CC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C17H20BrN3O2S/c1-3-4-8-21(16(23)13-6-5-7-14(18)9-13)11-15(22)20-17-19-10-12(2)24-17/h5-7,9-10H,3-4,8,11H2,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=74.1818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.336 g/mol  logS: -5.3408  SlogP: 4.09502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619637  Sterimol/B1: 2.39394  Sterimol/B2: 3.16368  Sterimol/B3: 4.05059
  Sterimol/B4: 11.4791  Sterimol/L: 16.4647 
 
 Surface and Volume Properties
  Accessible surface: 639.884  Positive charged surface: 348.398  Negative charged surface: 291.486  Volume: 346.75
  Hydrophobic surface: 536.553  Hydrophilic surface: 103.331
 
 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.