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PUBCHEM-ZINC06406938

 MMsINC code: MMs03710693
Type: Neutral
Formula: C23H24N6O5S2
SMILES:   s1c(C(OC)=O)c(nc1NC(=O)CSc1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccc(c
c1)C)C
InChI:   InChI=1/C23H24N6O5S2/c1-12-6-8-14(9-7-12)10-29-16-18(27(3)23(33)28(4)19(16)31)26-22(29)35-11-15(30)25-21-24-13(2)17(36-21)20(32)34-5/h6-9H,10-11H2,1-5H3,(H,24,25,30)

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Potential Energy
Epot(MMFF94)=43.1091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.614 g/mol  logS: -6.86913  SlogP: 3.43034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043625  Sterimol/B1: 2.14208  Sterimol/B2: 2.42774  Sterimol/B3: 5.94642
  Sterimol/B4: 12.0397  Sterimol/L: 20.7419 
 
 Surface and Volume Properties
  Accessible surface: 821.24  Positive charged surface: 570.692  Negative charged surface: 250.548  Volume: 459.375
  Hydrophobic surface: 606.893  Hydrophilic surface: 214.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.