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IFLAB-ZINC05241340

 MMsINC code: MMs02081165
Type: Neutral
Formula: C20H23NO5S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)c1cc(S(=O)(=O)CC)ccc1
InChI:   InChI=1/C20H23NO5S2/c1-3-26-20(23)17-15-10-5-6-11-16(15)27-19(17)21-18(22)13-8-7-9-14(12-13)28(24,25)4-2/h7-9,12H,3-6,10-11H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=81.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.538 g/mol  logS: -5.58553  SlogP: 3.84944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294361  Sterimol/B1: 2.4964  Sterimol/B2: 2.7786  Sterimol/B3: 4.52087
  Sterimol/B4: 10.3799  Sterimol/L: 18.8204 
 
 Surface and Volume Properties
  Accessible surface: 694.607  Positive charged surface: 417.104  Negative charged surface: 277.503  Volume: 375.5
  Hydrophobic surface: 527.703  Hydrophilic surface: 166.904
 
 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.