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CHEMDIV-ZINC00220097

 MMsINC code: MMs00843191
Type: Neutral
Formula: C16H22N2O2S
SMILES:   s1cccc1CNC(=O)C1N(C2CCCCC2)C(=O)CC1
InChI:   InChI=1/C16H22N2O2S/c19-15-9-8-14(18(15)12-5-2-1-3-6-12)16(20)17-11-13-7-4-10-21-13/h4,7,10,12,14H,1-3,5-6,8-9,11H2,(H,17,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=36.8918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.43 g/mol  logS: -3.10793  SlogP: 2.9544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788341  Sterimol/B1: 2.78812  Sterimol/B2: 2.84897  Sterimol/B3: 4.18344
  Sterimol/B4: 6.81658  Sterimol/L: 16.5162 
 
 Surface and Volume Properties
  Accessible surface: 552.868  Positive charged surface: 355.427  Negative charged surface: 197.44  Volume: 295
  Hydrophobic surface: 493.2  Hydrophilic surface: 59.668
 
 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.