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ASINEX-ZINC02986845

 MMsINC code: MMs00282734
Type: Neutral
Formula: C20H26N2O3S2
SMILES:   s1c2CC(CCc2c(C(=O)NCCO)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C20H26N2O3S2/c1-20(2,3)12-6-7-13-15(11-12)27-19(16(13)18(25)21-8-9-23)22-17(24)14-5-4-10-26-14/h4-5,10,12,23H,6-9,11H2,1-3H3,(H,21,25)(H,22,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=89.8947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.571 g/mol  logS: -6.21983  SlogP: 3.93494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576898  Sterimol/B1: 3.51549  Sterimol/B2: 4.22761  Sterimol/B3: 6.26661
  Sterimol/B4: 6.44886  Sterimol/L: 18.1128 
 
 Surface and Volume Properties
  Accessible surface: 672.849  Positive charged surface: 409.638  Negative charged surface: 263.211  Volume: 377.5
  Hydrophobic surface: 501.974  Hydrophilic surface: 170.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.