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CHEMDIV-ZINC00702557

 MMsINC code: MMs00857229
Type: Neutral
Formula: C22H24N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(NC(=O)c2oc3c(cccc3)c2C)cc1
InChI:   InChI=1/C22H24N2O4S/c1-15-7-5-6-14-24(15)29(26,27)18-12-10-17(11-13-18)23-22(25)21-16(2)19-8-3-4-9-20(19)28-21/h3-4,8-13,15H,5-7,14H2,1-2H3,(H,23,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=105.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.51 g/mol  logS: -6.10851  SlogP: 4.55662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438391  Sterimol/B1: 2.04804  Sterimol/B2: 3.56344  Sterimol/B3: 4.65818
  Sterimol/B4: 6.93142  Sterimol/L: 20.6501 
 
 Surface and Volume Properties
  Accessible surface: 661.21  Positive charged surface: 406.752  Negative charged surface: 248.368  Volume: 379.75
  Hydrophobic surface: 557.807  Hydrophilic surface: 103.403
 
 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.