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COMGENEX-ZINC04893268

MMsINC code: MMs01166492

Type: Neutral
Formula: C18H30ClN3O2S
SMILES:   ClCC(C(=O)N(Cc1scc(n1)C(=O)NCCCC)CCCC)(C)C
InChI:   InChI=1/C18H30ClN3O2S/c1-5-7-9-20-16(23)14-12-25-15(21-14)11-22(10-8-6-2)17(24)18(3,4)13-19/h12H,5-11,13H2,1-4H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=84.9596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.976 g/mol  logS: -3.56466  SlogP: 4.3331  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0574681  Sterimol/B1: 2.65879  Sterimol/B2: 4.69487  Sterimol/B3: 4.86063
  Sterimol/B4: 6.6069  Sterimol/L: 19.0464 
 
 Surface and Volume Properties
  Accessible surface: 688.955  Positive charged surface: 438.645  Negative charged surface: 250.31  Volume: 378.375
  Hydrophobic surface: 473.937  Hydrophilic surface: 215.018
 
 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.