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CHEMDIV-ZINC06894339

 MMsINC code: MMs01055941
Type: Neutral
Formula: C19H29N3O4S2
SMILES:   S(C)c1ccc(cc1)CCNC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1
InChI:   InChI=1/C19H29N3O4S2/c1-27-18-6-4-16(5-7-18)8-9-20-19(23)17-3-2-10-22(15-17)28(24,25)21-11-13-26-14-12-21/h4-7,17H,2-3,8-15H2,1H3,(H,20,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.59 g/mol  logS: -2.87113  SlogP: 1.35617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307266  Sterimol/B1: 3.23822  Sterimol/B2: 3.51261  Sterimol/B3: 4.20923
  Sterimol/B4: 7.73513  Sterimol/L: 22.2931 
 
 Surface and Volume Properties
  Accessible surface: 707.298  Positive charged surface: 480.706  Negative charged surface: 226.592  Volume: 394.75
  Hydrophobic surface: 560.244  Hydrophilic surface: 147.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.