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CHEMDIV-ZINC04436323

 MMsINC code: MMs00935473
Type: Neutral
Formula: C18H33N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCC(C)C1C)N1CCOCC1
InChI:   InChI=1/C18H33N3O4S/c1-14-4-3-5-17(15(14)2)19-18(22)16-6-8-20(9-7-16)26(23,24)21-10-12-25-13-11-21/h14-17H,3-13H2,1-2H3,(H,19,22)/t14-,15+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=21.8468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.545 g/mol  logS: -2.20849  SlogP: 1.2163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325319  Sterimol/B1: 2.44555  Sterimol/B2: 3.30811  Sterimol/B3: 3.78426
  Sterimol/B4: 6.23909  Sterimol/L: 19.0828 
 
 Surface and Volume Properties
  Accessible surface: 637.198  Positive charged surface: 493.7  Negative charged surface: 143.498  Volume: 370.125
  Hydrophobic surface: 507.135  Hydrophilic surface: 130.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.