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ENAMINE-ZINC05603577

 MMsINC code: MMs01626865
Type: Tautomer
Formula: C18H27N3O3S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)CN1CCN(CC1)CC
InChI:   InChI=1/C18H27N3O3S/c1-3-20-8-10-21(11-9-20)12-15(22)19-17-16(18(23)24-2)13-6-4-5-7-14(13)25-17/h3-12H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=109.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.498 g/mol  logS: -3.29435  SlogP: 1.98944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406368  Sterimol/B1: 2.34791  Sterimol/B2: 3.7188  Sterimol/B3: 4.77144
  Sterimol/B4: 7.57183  Sterimol/L: 18.3611 
 
 Surface and Volume Properties
  Accessible surface: 647.305  Positive charged surface: 516.479  Negative charged surface: 130.826  Volume: 350.75
  Hydrophobic surface: 559.506  Hydrophilic surface: 87.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01626864
ENAMINE-ZINC05603577