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ASINEX-ZINC00790285

 MMsINC code: MMs00164652
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1cccc1C(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)CC1OCCC1
InChI:   InChI=1/C21H22N2O3S/c1-14-6-7-15-11-16(20(24)22-18(15)10-14)12-23(13-17-4-2-8-26-17)21(25)19-5-3-9-27-19/h3,5-7,9-11,17H,2,4,8,12-13H2,1H3,(H,22,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=138.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.03487  SlogP: 3.71342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814598  Sterimol/B1: 2.8829  Sterimol/B2: 4.63253  Sterimol/B3: 5.15119
  Sterimol/B4: 6.2285  Sterimol/L: 17.1511 
 
 Surface and Volume Properties
  Accessible surface: 621.081  Positive charged surface: 400.551  Negative charged surface: 220.53  Volume: 357.5
  Hydrophobic surface: 532.916  Hydrophilic surface: 88.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.