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COMGENEX-ZINC04506632

 MMsINC code: MMs01142809
Type: Neutral
Formula: C19H25N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1C)CCCOCC)C
InChI:   InChI=1/C19H25N3O3S/c1-4-25-11-7-10-22(18(24)16-9-6-5-8-14(16)2)12-17(23)21-19-20-15(3)13-26-19/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=85.2851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.35175  SlogP: 3.26744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972834  Sterimol/B1: 2.1511  Sterimol/B2: 3.58018  Sterimol/B3: 5.19692
  Sterimol/B4: 9.59667  Sterimol/L: 18.3188 
 
 Surface and Volume Properties
  Accessible surface: 681.874  Positive charged surface: 443.45  Negative charged surface: 238.423  Volume: 362.25
  Hydrophobic surface: 562.894  Hydrophilic surface: 118.98
 
 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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Ions/Tautomers related molecules: no related molecules available.