MMsINC Database Search


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MMsINC code: MMs02722536

Type: Neutral
Formula: C₂₄H₃₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)N1CCC(CC1)C)c1c(cc(cc1C)C)C

InChI:

InChI=1/C24H32N2O3S/c1-18-10-12-25(13-11-18)23(27)17-26(16-22-8-6-5-7-9-22)30(28,29)24-20(3)14-19(2)15-21(24)4/h5-9,14-15,18H,10-13,16-17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.903 kcal/mol

Physical Properties
Molecular Weight: 428.597 g/mol	logS: -5.19715	SlogP: 4.32766	Reactive groups: 0

Topological Properties
Globularity: 0.125086	Sterimol/B1: 2.23632	Sterimol/B2: 2.56077	Sterimol/B3: 5.48327
Sterimol/B4: 13.4556	Sterimol/L: 15.1125

Surface and Volume Properties
Accessible surface: 677.597	Positive charged surface: 436.978	Negative charged surface: 240.618	Volume: 420.125
Hydrophobic surface: 607.145	Hydrophilic surface: 70.452

Pharmacophoric Properties
Hydrogen bond donors: 0	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.