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COMGENEX-ZINC04924423

 MMsINC code: MMs01169594
Type: Neutral
Formula: C17H20BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)N(CCC(C)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H20BrN3O2S/c1-12(2)7-9-21(11-15(22)20-17-19-8-10-24-17)16(23)13-3-5-14(18)6-4-13/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=85.9667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.336 g/mol  logS: -5.54263  SlogP: 4.0326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717165  Sterimol/B1: 3.30792  Sterimol/B2: 3.36349  Sterimol/B3: 4.11697
  Sterimol/B4: 9.09363  Sterimol/L: 14.8318 
 
 Surface and Volume Properties
  Accessible surface: 632.352  Positive charged surface: 334.726  Negative charged surface: 297.627  Volume: 345.125
  Hydrophobic surface: 501.125  Hydrophilic surface: 131.227
 
 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.