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PUBCHEM-ZINC00882295

 MMsINC code: MMs02741082
Type: Neutral
Formula: C19H25N3O3S
SMILES:   S(CC(=O)NCC1OCCC1)c1oc(nn1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H25N3O3S/c1-19(2,3)14-8-6-13(7-9-14)17-21-22-18(25-17)26-12-16(23)20-11-15-5-4-10-24-15/h6-9,15H,4-5,10-12H2,1-3H3,(H,20,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=83.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.493 g/mol  logS: -7.86222  SlogP: 3.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155139  Sterimol/B1: 2.45393  Sterimol/B2: 2.70022  Sterimol/B3: 4.68662
  Sterimol/B4: 5.0589  Sterimol/L: 23.1453 
 
 Surface and Volume Properties
  Accessible surface: 685.324  Positive charged surface: 446.404  Negative charged surface: 238.92  Volume: 360.875
  Hydrophobic surface: 470.21  Hydrophilic surface: 215.114
 
 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.