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ENAMINE-ZINC02635069

 MMsINC code: MMs01264999
Type: Neutral
Formula: C18H27N3O5S
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)CN(C)C1CCN(CC1)C
InChI:   InChI=1/C18H27N3O5S/c1-11-14(17(23)25-4)16(27-15(11)18(24)26-5)19-13(22)10-21(3)12-6-8-20(2)9-7-12/h12H,6-10H2,1-5H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=109.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.496 g/mol  logS: -2.97699  SlogP: 1.59422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292228  Sterimol/B1: 3.10536  Sterimol/B2: 3.55319  Sterimol/B3: 5.72894
  Sterimol/B4: 7.68725  Sterimol/L: 18.5244 
 
 Surface and Volume Properties
  Accessible surface: 685.107  Positive charged surface: 541.02  Negative charged surface: 144.086  Volume: 370.125
  Hydrophobic surface: 583.665  Hydrophilic surface: 101.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01265000
ENAMINE-ZINC02635069