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IFLAB-ZINC05240942

 MMsINC code: MMs02080946
Type: Neutral
Formula: C18H21NO5S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)c1ccccc1S(=O)(=O)CC
InChI:   InChI=1/C18H21NO5S2/c1-5-24-18(21)15-11(3)12(4)25-17(15)19-16(20)13-9-7-8-10-14(13)26(22,23)6-2/h7-10H,5-6H2,1-4H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=104.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.5 g/mol  logS: -4.97058  SlogP: 3.58754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476056  Sterimol/B1: 2.63378  Sterimol/B2: 2.80568  Sterimol/B3: 4.56223
  Sterimol/B4: 9.90936  Sterimol/L: 14.1661 
 
 Surface and Volume Properties
  Accessible surface: 639.709  Positive charged surface: 355.953  Negative charged surface: 283.756  Volume: 351.5
  Hydrophobic surface: 501.309  Hydrophilic surface: 138.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.