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IFLAB-ZINC04940904

 MMsINC code: MMs02068176
Type: Neutral
Formula: C16H24N2O3S
SMILES:   S(=O)(=O)(NC1CCCCC1C)CCNC(=O)c1ccccc1
InChI:   InChI=1/C16H24N2O3S/c1-13-7-5-6-10-15(13)18-22(20,21)12-11-17-16(19)14-8-3-2-4-9-14/h2-4,8-9,13,15,18H,5-7,10-12H2,1H3,(H,17,19)/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.445 g/mol  logS: -3.01238  SlogP: 1.9145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038713  Sterimol/B1: 2.46497  Sterimol/B2: 3.13696  Sterimol/B3: 4.37506
  Sterimol/B4: 6.54014  Sterimol/L: 18.0132 
 
 Surface and Volume Properties
  Accessible surface: 568.282  Positive charged surface: 353.682  Negative charged surface: 214.6  Volume: 310.75
  Hydrophobic surface: 443.366  Hydrophilic surface: 124.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.