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SIAL-ZINC05316792

 MMsINC code: MMs03929370
Type: Tautomer
Formula: C36H36N4O3S
SMILES:   s1c(/C(/O)=C\C(=O)C(=O)Nc2c(cc(cc2C(C)C)C)C(C)C)c(nc1-n1nc(c
c1-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C36H36N4O3S/c1-21(2)27-17-23(5)18-28(22(3)4)33(27)38-35(43)32(42)20-31(41)34-24(6)37-36(44-34)40-30(26-15-11-8-12-16-26)19-29(39-40)25-13-9-7-10-14-25/h7-22,41H,1-6H3,(H,38,43)/b31-20+

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Potential Energy
Epot(MMFF94)=214.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 604.775 g/mol  logS: -11.6038  SlogP: 8.63314  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154672  Sterimol/B1: 3.57845  Sterimol/B2: 6.34707  Sterimol/B3: 8.52079
  Sterimol/B4: 8.6127  Sterimol/L: 20.8034 
 
 Surface and Volume Properties
  Accessible surface: 970.743  Positive charged surface: 564.322  Negative charged surface: 406.42  Volume: 589.125
  Hydrophobic surface: 785.656  Hydrophilic surface: 185.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs03929367
SIAL-ZINC05316792