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PUBCHEM-ZINC04792408

 MMsINC code: MMs03171787
Type: Neutral
Formula: C17H28ClN3O2S
SMILES:   ClCCCC(=O)N(Cc1scc(n1)C(=O)NCCCC)CCCC
InChI:   InChI=1/C17H28ClN3O2S/c1-3-5-10-19-17(23)14-13-24-15(20-14)12-21(11-6-4-2)16(22)8-7-9-18/h13H,3-12H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=24.3691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.949 g/mol  logS: -3.36289  SlogP: 4.0871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.047239  Sterimol/B1: 2.66756  Sterimol/B2: 4.4638  Sterimol/B3: 6.20084
  Sterimol/B4: 7.48078  Sterimol/L: 19.3633 
 
 Surface and Volume Properties
  Accessible surface: 700.623  Positive charged surface: 455.768  Negative charged surface: 244.855  Volume: 366.375
  Hydrophobic surface: 502.73  Hydrophilic surface: 197.893
 
 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.