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ENAMINE-ZINC04835352

 MMsINC code: MMs01555435
Type: Neutral
Formula: C18H21N3O4S2
SMILES:   S(CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1ncccc1
InChI:   InChI=1/C18H21N3O4S2/c1-14-5-6-15(27(23,24)21-8-10-25-11-9-21)12-16(14)20-17(22)13-26-18-4-2-3-7-19-18/h2-7,12H,8-11,13H2,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=86.3046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.515 g/mol  logS: -3.82134  SlogP: 2.14172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307858  Sterimol/B1: 2.14158  Sterimol/B2: 2.28365  Sterimol/B3: 4.8447
  Sterimol/B4: 10.1417  Sterimol/L: 18.8212 
 
 Surface and Volume Properties
  Accessible surface: 653.76  Positive charged surface: 429.64  Negative charged surface: 224.121  Volume: 360.5
  Hydrophobic surface: 514.854  Hydrophilic surface: 138.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.