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IFLAB-ZINC04061753

MMsINC code: MMs02010903

Type: Neutral
Formula: C20H27N3O2S
SMILES:   s1cccc1C(N1CCN(CC1)c1ccccc1OC)C(NC(=O)C)C
InChI:   InChI=1/C20H27N3O2S/c1-15(21-16(2)24)20(19-9-6-14-26-19)23-12-10-22(11-13-23)17-7-4-5-8-18(17)25-3/h4-9,14-15,20H,10-13H2,1-3H3,(H,21,24)/t15-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=163.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.521 g/mol  logS: -3.49111  SlogP: 3.2401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15747  Sterimol/B1: 2.21829  Sterimol/B2: 5.06873  Sterimol/B3: 6.33987
  Sterimol/B4: 6.84001  Sterimol/L: 14.5048 
 
 Surface and Volume Properties
  Accessible surface: 633.11  Positive charged surface: 432.149  Negative charged surface: 200.962  Volume: 368
  Hydrophobic surface: 569.851  Hydrophilic surface: 63.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02010904
IFLAB-ZINC04061753