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COMGENEX-ZINC04490662

 MMsINC code: MMs01141904
Type: Neutral
Formula: C19H25N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(CC)c1ccccc1)CCOC)C
InChI:   InChI=1/C19H25N3O3S/c1-4-16(15-8-6-5-7-9-15)18(24)22(10-11-25-3)12-17(23)21-19-20-14(2)13-26-19/h5-9,13,16H,4,10-12H2,1-3H3,(H,20,21,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=94.7232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -4.12731  SlogP: 3.05882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149756  Sterimol/B1: 2.43058  Sterimol/B2: 5.41741  Sterimol/B3: 6.84682
  Sterimol/B4: 8.56954  Sterimol/L: 16.2447 
 
 Surface and Volume Properties
  Accessible surface: 661.685  Positive charged surface: 447.705  Negative charged surface: 213.979  Volume: 363.375
  Hydrophobic surface: 561.081  Hydrophilic surface: 100.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.