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ENAMINE-ZINC03437750

 MMsINC code: MMs01441873
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCC(=O)N(Cc1ccccc1)C)=O
InChI:   InChI=1/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-11-18(12-14-19)21(25)28-16-20(24)22(3)15-17-9-7-6-8-10-17/h6-14H,4-5,15-16H2,1-3H3

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Potential Energy
Epot(MMFF94)=67.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -4.16907  SlogP: 2.7989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413145  Sterimol/B1: 2.96465  Sterimol/B2: 3.29167  Sterimol/B3: 4.38404
  Sterimol/B4: 7.21364  Sterimol/L: 19.9056 
 
 Surface and Volume Properties
  Accessible surface: 706.969  Positive charged surface: 439.52  Negative charged surface: 267.449  Volume: 394.625
  Hydrophobic surface: 538.035  Hydrophilic surface: 168.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.