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CHEMDIV-ZINC04971424

 MMsINC code: MMs00976144
Type: Neutral
Formula: C17H22N2O4S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1cc2CCN(c2cc1)C(=O)C1CC1
InChI:   InChI=1/C17H22N2O4S/c20-17(12-3-4-12)19-8-7-13-10-15(5-6-16(13)19)24(21,22)18-11-14-2-1-9-23-14/h5-6,10,12,14,18H,1-4,7-9,11H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=54.2153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -2.50671  SlogP: 1.44297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078743  Sterimol/B1: 3.29631  Sterimol/B2: 3.54208  Sterimol/B3: 4.827
  Sterimol/B4: 6.34524  Sterimol/L: 18.4316 
 
 Surface and Volume Properties
  Accessible surface: 602.307  Positive charged surface: 402.958  Negative charged surface: 199.349  Volume: 322.25
  Hydrophobic surface: 447.916  Hydrophilic surface: 154.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.