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COMGENEX-ZINC05074074

 MMsINC code: MMs01172949
Type: Neutral
Formula: C21H24N2O2S
SMILES:   s1c2n(CC3OCCCC3)c(cc2cc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C21H24N2O2S/c24-20(22-11-9-16-6-2-1-3-7-16)19-14-17-10-13-26-21(17)23(19)15-18-8-4-5-12-25-18/h1-3,6-7,10,13-14,18H,4-5,8-9,11-12,15H2,(H,22,24)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=66.6154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.01225  SlogP: 4.51077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749  Sterimol/B1: 3.46017  Sterimol/B2: 3.67443  Sterimol/B3: 4.83606
  Sterimol/B4: 7.71459  Sterimol/L: 16.7973 
 
 Surface and Volume Properties
  Accessible surface: 659.928  Positive charged surface: 408.3  Negative charged surface: 244.819  Volume: 361.5
  Hydrophobic surface: 627.373  Hydrophilic surface: 32.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.