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IFLAB-ZINC04315394

 MMsINC code: MMs02039569
Type: Neutral
Formula: C17H17N3OS2
SMILES:   s1cccc1C(=O)NCCSc1[nH]c(cn1)-c1ccc(cc1)C
InChI:   InChI=1/C17H17N3OS2/c1-12-4-6-13(7-5-12)14-11-19-17(20-14)23-10-8-18-16(21)15-3-2-9-22-15/h2-7,9,11H,8,10H2,1H3,(H,18,21)(H,19,20)

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Potential Energy
Epot(MMFF94)=39.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.475 g/mol  logS: -6.22848  SlogP: 3.96872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00345142  Sterimol/B1: 2.37652  Sterimol/B2: 2.51212  Sterimol/B3: 4.14643
  Sterimol/B4: 4.45198  Sterimol/L: 22.0199 
 
 Surface and Volume Properties
  Accessible surface: 623.912  Positive charged surface: 336.117  Negative charged surface: 287.795  Volume: 322.375
  Hydrophobic surface: 495.173  Hydrophilic surface: 128.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.