MMsINC Database Search


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MMsINC code: MMs02707020

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(=O)(=O)(N(Cc1ccccc1C)c1cccc(C)c1C)C

InChI:

InChI=1/C17H21NO2S/c1-13-9-7-11-17(15(13)3)18(21(4,19)20)12-16-10-6-5-8-14(16)2/h5-11H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9569 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -4.17465	SlogP: 3.84446	Reactive groups: 0

Topological Properties
Globularity: 0.386004	Sterimol/B1: 2.48785	Sterimol/B2: 5.01682	Sterimol/B3: 6.16972
Sterimol/B4: 6.20589	Sterimol/L: 11.3895

Surface and Volume Properties
Accessible surface: 490.368	Positive charged surface: 294.865	Negative charged surface: 195.503	Volume: 297.25
Hydrophobic surface: 436.68	Hydrophilic surface: 53.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.