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CHEMDIV-ZINC05084001

 MMsINC code: MMs00988568
Type: Neutral
Formula: C16H17NO3S2
SMILES:   s1c2c(cc1C(=O)NCC(C)c1ccccc1)CS(=O)(=O)C2
InChI:   InChI=1/C16H17NO3S2/c1-11(12-5-3-2-4-6-12)8-17-16(18)14-7-13-9-22(19,20)10-15(13)21-14/h2-7,11H,8-10H2,1H3,(H,17,18)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=68.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -3.72887  SlogP: 3.2428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446602  Sterimol/B1: 2.27509  Sterimol/B2: 2.43632  Sterimol/B3: 5.11045
  Sterimol/B4: 5.28609  Sterimol/L: 19.0126 
 
 Surface and Volume Properties
  Accessible surface: 573.258  Positive charged surface: 300.854  Negative charged surface: 272.404  Volume: 298.875
  Hydrophobic surface: 431.978  Hydrophilic surface: 141.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.