MMsINC Database Search


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MMsINC code: MMs00183037

Type: Neutral
Formula: C₂₄H₃₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1cc2c(nc1)cccc2)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C24H30N2O2S/c1-15(2)19-12-21(16(3)4)24(22(13-19)17(5)6)29(27,28)26-20-11-18-9-7-8-10-23(18)25-14-20/h7-17,26H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.266 kcal/mol

Physical Properties
Molecular Weight: 410.582 g/mol	logS: -7.52144	SlogP: 6.4058	Reactive groups: 0

Topological Properties
Globularity: 0.23585	Sterimol/B1: 2.39048	Sterimol/B2: 4.07482	Sterimol/B3: 5.82014
Sterimol/B4: 8.47138	Sterimol/L: 15.8883

Surface and Volume Properties
Accessible surface: 659.129	Positive charged surface: 410.257	Negative charged surface: 243.406	Volume: 405.25
Hydrophobic surface: 482.276	Hydrophilic surface: 176.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.