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CHEMDIV-ZINC05150548

 MMsINC code: MMs00992933
Type: Neutral
Formula: C17H19NO3S2
SMILES:   s1c-2c(cc1C(=O)NCCC(C)C)CS(=O)(=O)c1c-2cccc1
InChI:   InChI=1/C17H19NO3S2/c1-11(2)7-8-18-17(19)14-9-12-10-23(20,21)15-6-4-3-5-13(15)16(12)22-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=51.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -5.55537  SlogP: 3.7447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235579  Sterimol/B1: 2.77524  Sterimol/B2: 3.83873  Sterimol/B3: 3.9997
  Sterimol/B4: 6.38736  Sterimol/L: 17.7579 
 
 Surface and Volume Properties
  Accessible surface: 583.792  Positive charged surface: 320.59  Negative charged surface: 263.202  Volume: 312.25
  Hydrophobic surface: 428.125  Hydrophilic surface: 155.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.