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ENAMINE-ZINC02636886

 MMsINC code: MMs01266231
Type: Neutral
Formula: C17H18N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2c(cc(cc2C)C)C)[nH]n1
InChI:   InChI=1/C17H18N4OS2/c1-10-7-11(2)15(12(3)8-10)18-14(22)9-24-17-19-16(20-21-17)13-5-4-6-23-13/h4-8H,9H2,1-3H3,(H,18,22)(H,19,20,21)

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Potential Energy
Epot(MMFF94)=89.8298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -6.70602  SlogP: 4.18926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366908  Sterimol/B1: 3.41199  Sterimol/B2: 3.73788  Sterimol/B3: 4.70966
  Sterimol/B4: 4.87411  Sterimol/L: 19.6606 
 
 Surface and Volume Properties
  Accessible surface: 627.205  Positive charged surface: 349.45  Negative charged surface: 277.756  Volume: 331.125
  Hydrophobic surface: 481.447  Hydrophilic surface: 145.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.