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ENAMINE-ZINC03443025

 MMsINC code: MMs01445410
Type: Neutral
Formula: C23H25N5O3S
SMILES:   S(CC(=O)c1c2c([nH]c1C)cccc2)c1nc(nc2N(CC(C)C)C(=O)N(C)C(=O)c
12)C
InChI:   InChI=1/C23H25N5O3S/c1-12(2)10-28-20-19(22(30)27(5)23(28)31)21(26-14(4)25-20)32-11-17(29)18-13(3)24-16-9-7-6-8-15(16)18/h6-9,12,24H,10-11H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.551 g/mol  logS: -5.69828  SlogP: 4.21774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817625  Sterimol/B1: 2.21164  Sterimol/B2: 4.6729  Sterimol/B3: 6.72869
  Sterimol/B4: 8.01606  Sterimol/L: 19.2407 
 
 Surface and Volume Properties
  Accessible surface: 734.452  Positive charged surface: 477.298  Negative charged surface: 252.334  Volume: 418.25
  Hydrophobic surface: 545.46  Hydrophilic surface: 188.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.