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CHEMDIV-ZINC04687358

 MMsINC code: MMs00942228
Type: Neutral
Formula: C18H33N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCC(C)C1C)N1CCCC1
InChI:   InChI=1/C18H33N3O3S/c1-14-6-5-7-17(15(14)2)19-18(22)16-8-12-21(13-9-16)25(23,24)20-10-3-4-11-20/h14-17H,3-13H2,1-2H3,(H,19,22)/t14-,15+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=-0.609816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.546 g/mol  logS: -2.46939  SlogP: 1.9799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435707  Sterimol/B1: 2.48206  Sterimol/B2: 3.4524  Sterimol/B3: 4.3179
  Sterimol/B4: 6.12173  Sterimol/L: 18.7958 
 
 Surface and Volume Properties
  Accessible surface: 626.835  Positive charged surface: 471.99  Negative charged surface: 154.845  Volume: 362
  Hydrophobic surface: 505.353  Hydrophilic surface: 121.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.