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ENAMINE-ZINC05014574

 MMsINC code: MMs01574413
Type: Neutral
Formula: C16H23N3O4S2
SMILES:   s1cc(nc1SCC(=O)NC(=O)NC1CCCCC1)CC(OCC)=O
InChI:   InChI=1/C16H23N3O4S2/c1-2-23-14(21)8-12-9-24-16(18-12)25-10-13(20)19-15(22)17-11-6-4-3-5-7-11/h9,11H,2-8,10H2,1H3,(H2,17,19,20,22)

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Potential Energy
Epot(MMFF94)=30.0426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.509 g/mol  logS: -4.67322  SlogP: 2.49927  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0137221  Sterimol/B1: 2.50986  Sterimol/B2: 3.11079  Sterimol/B3: 3.19368
  Sterimol/B4: 6.62318  Sterimol/L: 23.1919 
 
 Surface and Volume Properties
  Accessible surface: 681.842  Positive charged surface: 453.692  Negative charged surface: 228.151  Volume: 347.75
  Hydrophobic surface: 467.22  Hydrophilic surface: 214.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.