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COMGENEX-ZINC04585945

 MMsINC code: MMs01149012
Type: Neutral
Formula: C19H33N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)C(CCCC)CC)CCCCC)C
InChI:   InChI=1/C19H33N3O2S/c1-5-8-10-12-22(18(24)16(7-3)11-9-6-2)14-17(23)21-19-20-13-15(4)25-19/h13,16H,5-12,14H2,1-4H3,(H,20,21,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=49.2596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.558 g/mol  logS: -5.46951  SlogP: 4.62522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08111  Sterimol/B1: 2.20372  Sterimol/B2: 3.51172  Sterimol/B3: 4.77077
  Sterimol/B4: 9.72614  Sterimol/L: 19.4599 
 
 Surface and Volume Properties
  Accessible surface: 708.772  Positive charged surface: 499.065  Negative charged surface: 209.707  Volume: 382.75
  Hydrophobic surface: 560.593  Hydrophilic surface: 148.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.