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CHEMDIV-ZINC00858964

 MMsINC code: MMs00858980
Type: Neutral
Formula: C14H22N2O2S
SMILES:   S(=O)(=O)(NC1CCCCC1N(C)C)c1ccccc1
InChI:   InChI=1/C14H22N2O2S/c1-16(2)14-11-7-6-10-13(14)15-19(17,18)12-8-4-3-5-9-12/h3-5,8-9,13-15H,6-7,10-11H2,1-2H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=38.8348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.408 g/mol  logS: -2.07667  SlogP: 1.8377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147777  Sterimol/B1: 2.75131  Sterimol/B2: 3.81866  Sterimol/B3: 4.18384
  Sterimol/B4: 6.04968  Sterimol/L: 13.317 
 
 Surface and Volume Properties
  Accessible surface: 487.428  Positive charged surface: 337.734  Negative charged surface: 149.694  Volume: 272.5
  Hydrophobic surface: 414.193  Hydrophilic surface: 73.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00858981
CHEMDIV-ZINC00858964