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IBS-ZINC04026189

 MMsINC code: MMs01874890
Type: Neutral
Formula: C21H33N3O4S
SMILES:   S(CCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(OC)=O)C
InChI:   InChI=1/C21H33N3O4S/c1-14(2)12-17(23-19(25)16(22)10-11-29-4)20(26)24-18(21(27)28-3)13-15-8-6-5-7-9-15/h5-9,14,16-18H,10-13,22H2,1-4H3,(H,23,25)(H,24,26)/t16-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.578 g/mol  logS: -4.61765  SlogP: 1.49817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184173  Sterimol/B1: 2.07558  Sterimol/B2: 5.87743  Sterimol/B3: 6.96783
  Sterimol/B4: 8.6953  Sterimol/L: 17.9399 
 
 Surface and Volume Properties
  Accessible surface: 758.326  Positive charged surface: 512.336  Negative charged surface: 245.99  Volume: 420.625
  Hydrophobic surface: 553.084  Hydrophilic surface: 205.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.