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ASINEX-ZINC01367012

 MMsINC code: MMs00249300
Type: Neutral
Formula: C19H20N2O5S
SMILES:   s1cccc1C(=O)N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCO
InChI:   InChI=1/C19H20N2O5S/c1-25-15-9-12-8-13(18(23)20-14(12)10-16(15)26-2)11-21(5-6-22)19(24)17-4-3-7-27-17/h3-4,7-10,22H,5-6,11H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=153.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -3.76415  SlogP: 2.2355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985613  Sterimol/B1: 2.2349  Sterimol/B2: 3.16357  Sterimol/B3: 5.14743
  Sterimol/B4: 8.03106  Sterimol/L: 16.5666 
 
 Surface and Volume Properties
  Accessible surface: 623.176  Positive charged surface: 446.164  Negative charged surface: 177.012  Volume: 347.5
  Hydrophobic surface: 483.099  Hydrophilic surface: 140.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.