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ENAMINE-ZINC06350505

 MMsINC code: MMs01662164
Type: Neutral
Formula: C19H29N3O5S
SMILES:   S(=O)(=O)(NNC(=O)CCN1C(CCCC1C)C)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C19H29N3O5S/c1-4-27-19(24)16-8-10-17(11-9-16)28(25,26)21-20-18(23)12-13-22-14(2)6-5-7-15(22)3/h8-11,14-15,21H,4-7,12-13H2,1-3H3,(H,20,23)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.523 g/mol  logS: -3.68731  SlogP: 1.8258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594851  Sterimol/B1: 2.19198  Sterimol/B2: 3.43857  Sterimol/B3: 5.23237
  Sterimol/B4: 10.5264  Sterimol/L: 18.4043 
 
 Surface and Volume Properties
  Accessible surface: 711.313  Positive charged surface: 454.713  Negative charged surface: 256.6  Volume: 383.625
  Hydrophobic surface: 481.677  Hydrophilic surface: 229.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01662165
ENAMINE-ZINC06350505