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IBS-ZINC06661358

 MMsINC code: MMs01961796
Type: Neutral
Formula: C18H27N3O5S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)C(=O)NCCCN(C)C
InChI:   InChI=1/C18H27N3O5S/c1-18(2)9-11-12(10-26-18)27-16(13(11)17(24)25-5)20-15(23)14(22)19-7-6-8-21(3)4/h6-10H2,1-5H3,(H,19,22)(H,20,23)

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Potential Energy
Epot(MMFF94)=102.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -3.31335  SlogP: 1.65877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234225  Sterimol/B1: 2.80426  Sterimol/B2: 3.85158  Sterimol/B3: 4.12141
  Sterimol/B4: 6.99098  Sterimol/L: 21.4444 
 
 Surface and Volume Properties
  Accessible surface: 701.099  Positive charged surface: 530.259  Negative charged surface: 170.841  Volume: 370.625
  Hydrophobic surface: 513.507  Hydrophilic surface: 187.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01961797
IBS-ZINC06661358