MMsINC Database Search


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MMsINC code: MMs02769085

Type: Neutral
Formula: C₂₄H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCc1cccnc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C24H27N3O3S/c1-18-12-19(2)24(20(3)13-18)31(29,30)27(16-21-8-5-4-6-9-21)17-23(28)26-15-22-10-7-11-25-14-22/h4-14H,15-17H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.617 kcal/mol

Physical Properties
Molecular Weight: 437.564 g/mol	logS: -4.54353	SlogP: 4.04696	Reactive groups: 0

Topological Properties
Globularity: 0.102119	Sterimol/B1: 2.14074	Sterimol/B2: 2.76915	Sterimol/B3: 5.39437
Sterimol/B4: 12.9363	Sterimol/L: 16.9111

Surface and Volume Properties
Accessible surface: 696.233	Positive charged surface: 432.63	Negative charged surface: 263.603	Volume: 418.625
Hydrophobic surface: 606.38	Hydrophilic surface: 89.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.