MMsINC Database Search


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MMsINC code: MMs02465398

Type: Neutral
Formula: C₂₄H₂₇N₅O₂S

SMILES:

S(=O)(=O)(Nc1ccc(Nc2c3c(nc4c2ccc(N(C)C)c4)cc(N(C)C)cc3)cc1)C

InChI:

InChI=1/C24H27N5O2S/c1-28(2)18-10-12-20-22(14-18)26-23-15-19(29(3)4)11-13-21(23)24(20)25-16-6-8-17(9-7-16)27-32(5,30)31/h6-15,27H,1-5H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.086 kcal/mol

Physical Properties
Molecular Weight: 449.579 g/mol	logS: -5.13322	SlogP: 4.6351	Reactive groups: 0

Topological Properties
Globularity: 0.108025	Sterimol/B1: 2.52106	Sterimol/B2: 4.15002	Sterimol/B3: 4.39363
Sterimol/B4: 12.1932	Sterimol/L: 16.8779

Surface and Volume Properties
Accessible surface: 729.075	Positive charged surface: 517.705	Negative charged surface: 205.521	Volume: 426.875
Hydrophobic surface: 595.275	Hydrophilic surface: 133.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.