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PUBCHEM-ZINC06546849

 MMsINC code: MMs03790082
Type: Neutral
Formula: C23H25N5O5S2
SMILES:   s1cccc1C(N(C(=O)c1snc(C(=O)N)c1N)c1cc(C)c(cc1)C)C(=O)NCC(OCC
)=O
InChI:   InChI=1/C23H25N5O5S2/c1-4-33-16(29)11-26-22(31)19(15-6-5-9-34-15)28(14-8-7-12(2)13(3)10-14)23(32)20-17(24)18(21(25)30)27-35-20/h5-10,19H,4,11,24H2,1-3H3,(H2,25,30)(H,26,31)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=176.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.615 g/mol  logS: -5.65953  SlogP: 2.66544  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.165826  Sterimol/B1: 2.73466  Sterimol/B2: 4.84233  Sterimol/B3: 7.14969
  Sterimol/B4: 8.34269  Sterimol/L: 20.9431 
 
 Surface and Volume Properties
  Accessible surface: 762.671  Positive charged surface: 499.531  Negative charged surface: 263.14  Volume: 451
  Hydrophobic surface: 478.799  Hydrophilic surface: 283.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.