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ASINEX-ZINC00883352

 MMsINC code: MMs00206994
Type: Neutral
Formula: C26H26N2O2S
SMILES:   s1c(ccc1CC)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C26H26N2O2S/c1-3-19-12-13-24(31-19)26-25-22(27-20-6-4-5-7-21(20)28-26)14-17(15-23(25)29)16-8-10-18(30-2)11-9-16/h4-13,17,26-28H,3,14-15H2,1-2H3/t17-,26-/m1/s1

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Potential Energy
Epot(MMFF94)=153.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.572 g/mol  logS: -5.79567  SlogP: 6.39407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154945  Sterimol/B1: 2.11949  Sterimol/B2: 3.72526  Sterimol/B3: 6.07474
  Sterimol/B4: 8.45985  Sterimol/L: 17.4228 
 
 Surface and Volume Properties
  Accessible surface: 695.585  Positive charged surface: 488.015  Negative charged surface: 207.571  Volume: 415.125
  Hydrophobic surface: 595.229  Hydrophilic surface: 100.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.