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NCID-ZINC04806390

 MMsINC code: MMs02409128
Type: Neutral
Formula: C21H34N2O5S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(=O)NC(CC(C)C)C(OCC)=O)Cc1ccccc1
InChI:   InChI=1/C21H34N2O5S/c1-6-28-21(25)19(13-16(4)5)22-20(24)18(12-15(2)3)23-29(26,27)14-17-10-8-7-9-11-17/h7-11,15-16,18-19,23H,6,12-14H2,1-5H3,(H,22,24)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.578 g/mol  logS: -5.19369  SlogP: 2.8811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269369  Sterimol/B1: 2.50658  Sterimol/B2: 2.57194  Sterimol/B3: 7.39315
  Sterimol/B4: 10.8753  Sterimol/L: 16.4318 
 
 Surface and Volume Properties
  Accessible surface: 736.441  Positive charged surface: 478.09  Negative charged surface: 258.351  Volume: 415.375
  Hydrophobic surface: 536.503  Hydrophilic surface: 199.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.