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ASINEX-ZINC04849393

 MMsINC code: MMs00379782
Type: Neutral
Formula: C18H23N3O3S
SMILES:   S(CC(=O)NNC(=O)C(C)C)c1nc2cc(OC)ccc2cc1CC
InChI:   InChI=1/C18H23N3O3S/c1-5-12-8-13-6-7-14(24-4)9-15(13)19-18(12)25-10-16(22)20-21-17(23)11(2)3/h6-9,11H,5,10H2,1-4H3,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=83.6368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -4.90011  SlogP: 2.70127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188822  Sterimol/B1: 2.0564  Sterimol/B2: 2.55784  Sterimol/B3: 4.24192
  Sterimol/B4: 11.1091  Sterimol/L: 18.4977 
 
 Surface and Volume Properties
  Accessible surface: 663.206  Positive charged surface: 440.129  Negative charged surface: 217.108  Volume: 344.625
  Hydrophobic surface: 453.17  Hydrophilic surface: 210.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.