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ASINEX-ZINC00791111

 MMsINC code: MMs00164871
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1c2CC(CCc2c2c1N=CN(CC(=O)Nc1ccc(OC)cc1OC)C2=O)C
InChI:   InChI=1/C21H23N3O4S/c1-12-4-6-14-17(8-12)29-20-19(14)21(26)24(11-22-20)10-18(25)23-15-7-5-13(27-2)9-16(15)28-3/h5,7,9,11-12H,4,6,8,10H2,1-3H3,(H,23,25)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=90.6799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -5.64797  SlogP: 3.64434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109741  Sterimol/B1: 3.62125  Sterimol/B2: 4.09906  Sterimol/B3: 6.33017
  Sterimol/B4: 6.33122  Sterimol/L: 18.6883 
 
 Surface and Volume Properties
  Accessible surface: 684.131  Positive charged surface: 499.863  Negative charged surface: 184.268  Volume: 377.375
  Hydrophobic surface: 544.377  Hydrophilic surface: 139.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.