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CHEMDIV-ZINC00246491

 MMsINC code: MMs00845799
Type: Neutral
Formula: C18H28N2O2S
SMILES:   s1cccc1CN(C(CC)(C(=O)NC1CCCCC1)C)C(=O)C
InChI:   InChI=1/C18H28N2O2S/c1-4-18(3,17(22)19-15-9-6-5-7-10-15)20(14(2)21)13-16-11-8-12-23-16/h8,11-12,15H,4-7,9-10,13H2,1-3H3,(H,19,22)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=160.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.5 g/mol  logS: -3.73895  SlogP: 3.9806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191273  Sterimol/B1: 2.53143  Sterimol/B2: 5.18479  Sterimol/B3: 5.96015
  Sterimol/B4: 6.37424  Sterimol/L: 14.1201 
 
 Surface and Volume Properties
  Accessible surface: 534.704  Positive charged surface: 357.277  Negative charged surface: 177.427  Volume: 332.25
  Hydrophobic surface: 460.494  Hydrophilic surface: 74.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.