MMsINC Database Search


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MMsINC code: MMs01829764

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(C(C(=O)NC(COC)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO2S/c1-14(13-21-2)19-18(20)17(15-9-5-3-6-10-15)22-16-11-7-4-8-12-16/h3-12,14,17H,13H2,1-2H3,(H,19,20)/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6068 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.8166	SlogP: 3.7666	Reactive groups: 0

Topological Properties
Globularity: 0.161206	Sterimol/B1: 2.75888	Sterimol/B2: 4.7774	Sterimol/B3: 5.07202
Sterimol/B4: 5.68038	Sterimol/L: 15.8119

Surface and Volume Properties
Accessible surface: 579.871	Positive charged surface: 381.507	Negative charged surface: 198.365	Volume: 315.375
Hydrophobic surface: 502.956	Hydrophilic surface: 76.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.