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ASINEX-ZINC00727895

 MMsINC code: MMs00155710
Type: Tautomer
Formula: C25H30N2O4S
SMILES:   s1cccc1C(=O)C=1C(N(CCCN2CCOCC2)C(=O)C=1O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H30N2O4S/c1-17(2)18-6-8-19(9-7-18)22-21(23(28)20-5-3-16-32-20)24(29)25(30)27(22)11-4-10-26-12-14-31-15-13-26/h3,5-9,16-17,22,29H,4,10-15H2,1-2H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=89.6331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.591 g/mol  logS: -5.56477  SlogP: 4.2676  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149611  Sterimol/B1: 2.23149  Sterimol/B2: 3.98346  Sterimol/B3: 6.13305
  Sterimol/B4: 12.1554  Sterimol/L: 17.3936 
 
 Surface and Volume Properties
  Accessible surface: 758.088  Positive charged surface: 502.231  Negative charged surface: 255.857  Volume: 440.375
  Hydrophobic surface: 598.214  Hydrophilic surface: 159.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00155709
ASINEX-ZINC00727895