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PUBCHEM-ZINC06256641

 MMsINC code: MMs03642143
Type: Neutral
Formula: C18H32N4O5S
SMILES:   S(CC(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)NC(C(C)C)C(OC)=O)C
InChI:   InChI=1/C18H32N4O5S/c1-10(2)14(17(25)27-5)21-16(24)15-12(20-18(26)19-11(3)4)7-8-22(15)13(23)9-28-6/h10-12,14-15H,7-9H2,1-6H3,(H,21,24)(H2,19,20,26)/t12-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.543 g/mol  logS: -2.97931  SlogP: 0.3403  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0488696  Sterimol/B1: 2.3259  Sterimol/B2: 2.86535  Sterimol/B3: 4.05832
  Sterimol/B4: 10.4769  Sterimol/L: 18.285 
 
 Surface and Volume Properties
  Accessible surface: 692.638  Positive charged surface: 502.549  Negative charged surface: 190.09  Volume: 398.625
  Hydrophobic surface: 500.478  Hydrophilic surface: 192.16
 
 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.