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COMGENEX-ZINC04751523

MMsINC code: MMs01156731

Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)C)CCCCC)C
InChI:   InChI=1/C19H25N3O2S/c1-4-5-6-11-22(18(24)16-9-7-14(2)8-10-16)13-17(23)21-19-20-12-15(3)25-19/h7-10,12H,4-6,11,13H2,1-3H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=78.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -5.23955  SlogP: 4.03104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532742  Sterimol/B1: 3.51518  Sterimol/B2: 3.75157  Sterimol/B3: 5.14932
  Sterimol/B4: 8.97209  Sterimol/L: 17.5027 
 
 Surface and Volume Properties
  Accessible surface: 656.215  Positive charged surface: 429.595  Negative charged surface: 226.62  Volume: 355.375
  Hydrophobic surface: 554.339  Hydrophilic surface: 101.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.