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ASINEX-ZINC00791295

 MMsINC code: MMs00164974
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CCC(CC1)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C21H23N3O2S/c1-14-3-5-16(6-4-14)17-12-27-20-19(17)21(26)24(13-22-20)11-18(25)23-9-7-15(2)8-10-23/h3-6,12-13,15H,7-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=61.2105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -6.183  SlogP: 4.09762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529446  Sterimol/B1: 2.20754  Sterimol/B2: 3.44766  Sterimol/B3: 3.95056
  Sterimol/B4: 10.0295  Sterimol/L: 17.3792 
 
 Surface and Volume Properties
  Accessible surface: 641.286  Positive charged surface: 409.878  Negative charged surface: 231.408  Volume: 363.75
  Hydrophobic surface: 540.45  Hydrophilic surface: 100.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.