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ASINEX-ZINC00920965

 MMsINC code: MMs00221024
Type: Neutral
Formula: C22H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(C)C)c1NC(=O)c1ccccc1)C(C)(C)C
InChI:   InChI=1/C22H28N2O2S/c1-22(2,3)15-11-12-16-17(13-15)27-20(18(16)21(26)24(4)5)23-19(25)14-9-7-6-8-10-14/h6-10,15H,11-13H2,1-5H3,(H,23,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=111.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -6.50971  SlogP: 4.85314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481831  Sterimol/B1: 2.15386  Sterimol/B2: 4.22168  Sterimol/B3: 5.16621
  Sterimol/B4: 7.30732  Sterimol/L: 18.6621 
 
 Surface and Volume Properties
  Accessible surface: 648.882  Positive charged surface: 424.893  Negative charged surface: 223.989  Volume: 382.125
  Hydrophobic surface: 541.347  Hydrophilic surface: 107.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.