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ENAMINE-ZINC03365683

 MMsINC code: MMs01398393
Type: Neutral
Formula: C15H21N3O5S
SMILES:   s1c(C)c(C)c(C(OC(C(=O)NC(=O)NCC)C)=O)c1NC(=O)C
InChI:   InChI=1/C15H21N3O5S/c1-6-16-15(22)18-12(20)8(3)23-14(21)11-7(2)9(4)24-13(11)17-10(5)19/h8H,6H2,1-5H3,(H,17,19)(H2,16,18,20,22)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=52.1667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.415 g/mol  logS: -3.47045  SlogP: 1.71434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425049  Sterimol/B1: 3.43436  Sterimol/B2: 3.9707  Sterimol/B3: 4.7913
  Sterimol/B4: 6.83177  Sterimol/L: 18.7171 
 
 Surface and Volume Properties
  Accessible surface: 634.254  Positive charged surface: 383.153  Negative charged surface: 251.1  Volume: 322.25
  Hydrophobic surface: 427.447  Hydrophilic surface: 206.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.