MMsINC Database Search


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MMsINC code: MMs01451266

Type: Neutral
Formula: C₂₁H₂₁NO₂S

SMILES:

s1c(CC)c(cc1C(=O)Nc1ccc(OCc2ccccc2)cc1)C

InChI:

InChI=1/C21H21NO2S/c1-3-19-15(2)13-20(25-19)21(23)22-17-9-11-18(12-10-17)24-14-16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8522 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -5.65545	SlogP: 5.71659	Reactive groups: 0

Topological Properties
Globularity: 0.0246185	Sterimol/B1: 2.18101	Sterimol/B2: 2.91508	Sterimol/B3: 4.16505
Sterimol/B4: 5.76787	Sterimol/L: 21.643

Surface and Volume Properties
Accessible surface: 644.177	Positive charged surface: 371.973	Negative charged surface: 272.204	Volume: 347.5
Hydrophobic surface: 573.802	Hydrophilic surface: 70.375

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

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Ions/Tautomers related molecules: no related molecules available.