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ASINEX-ZINC04880573

 MMsINC code: MMs00392684
Type: Neutral
Formula: C18H19N3O2S2
SMILES:   s1c(nnc1N(C(=O)Cc1sccc1)CCOC)-c1ccc(cc1)C
InChI:   InChI=1/C18H19N3O2S2/c1-13-5-7-14(8-6-13)17-19-20-18(25-17)21(9-10-23-2)16(22)12-15-4-3-11-24-15/h3-8,11H,9-10,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=87.2019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.501 g/mol  logS: -6.35745  SlogP: 3.79709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589826  Sterimol/B1: 3.45456  Sterimol/B2: 4.00941  Sterimol/B3: 5.34272
  Sterimol/B4: 6.30757  Sterimol/L: 16.9623 
 
 Surface and Volume Properties
  Accessible surface: 635.759  Positive charged surface: 375.205  Negative charged surface: 260.554  Volume: 345.25
  Hydrophobic surface: 572.486  Hydrophilic surface: 63.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.