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IBS-ZINC02205130

 MMsINC code: MMs01802148
Type: Neutral
Formula: C18H20N4OS2
SMILES:   s1cccc1Cc1nnc(SCC(=O)Nc2ccccc2C)n1CC
InChI:   InChI=1/C18H20N4OS2/c1-3-22-16(11-14-8-6-10-24-14)20-21-18(22)25-12-17(23)19-15-9-5-4-7-13(15)2/h4-10H,3,11-12H2,1-2H3,(H,19,23)

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Potential Energy
Epot(MMFF94)=68.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -5.42606  SlogP: 4.25589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691794  Sterimol/B1: 2.37422  Sterimol/B2: 2.46923  Sterimol/B3: 5.9385
  Sterimol/B4: 7.67525  Sterimol/L: 18.7794 
 
 Surface and Volume Properties
  Accessible surface: 639.237  Positive charged surface: 359.731  Negative charged surface: 279.506  Volume: 349.375
  Hydrophobic surface: 507.162  Hydrophilic surface: 132.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.