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CHEMDIV-ZINC04778530

 MMsINC code: MMs00953193
Type: Neutral
Formula: C20H31N3O4S
SMILES:   s1cc(nc1NC(=O)C(NC(=O)C1CCCCC1)CC(C)C)CC(OCC)=O
InChI:   InChI=1/C20H31N3O4S/c1-4-27-17(24)11-15-12-28-20(21-15)23-19(26)16(10-13(2)3)22-18(25)14-8-6-5-7-9-14/h12-14,16H,4-11H2,1-3H3,(H,22,25)(H,21,23,26)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=71.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.551 g/mol  logS: -5.56818  SlogP: 3.29837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0570249  Sterimol/B1: 2.91233  Sterimol/B2: 4.82786  Sterimol/B3: 5.49286
  Sterimol/B4: 5.91688  Sterimol/L: 21.6844 
 
 Surface and Volume Properties
  Accessible surface: 727.596  Positive charged surface: 515.818  Negative charged surface: 211.778  Volume: 395.75
  Hydrophobic surface: 553.889  Hydrophilic surface: 173.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.