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PUBCHEM-ZINC05975956

 MMsINC code: MMs03471431
Type: Neutral
Formula: C15H26BrN3O2S
SMILES:   BrCCCCCNC(=O)CCCCC1SCC2NC(=O)NC12
InChI:   InChI=1/C15H26BrN3O2S/c16-8-4-1-5-9-17-13(20)7-3-2-6-12-14-11(10-22-12)18-15(21)19-14/h11-12,14H,1-10H2,(H,17,20)(H2,18,19,21)/t11-,12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=23.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.362 g/mol  logS: -3.25253  SlogP: 2.3936  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221893  Sterimol/B1: 2.41538  Sterimol/B2: 2.45452  Sterimol/B3: 4.23664
  Sterimol/B4: 6.18024  Sterimol/L: 22.2525 
 
 Surface and Volume Properties
  Accessible surface: 657.583  Positive charged surface: 441.978  Negative charged surface: 215.605  Volume: 338.75
  Hydrophobic surface: 376.665  Hydrophilic surface: 280.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.