MMsINC Database Search


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MMsINC code: MMs00983443

Type: Neutral
Formula: C₂₁H₁₉NO₂S

SMILES:

s1c-2c(cc1C(=O)NCc1ccc(cc1)CC)COc1c-2cccc1

InChI:

InChI=1/C21H19NO2S/c1-2-14-7-9-15(10-8-14)12-22-21(23)19-11-16-13-24-18-6-4-3-5-17(18)20(16)25-19/h3-11H,2,12-13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5314 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -6.66268	SlogP: 5.33267	Reactive groups: 0

Topological Properties
Globularity: 0.0281511	Sterimol/B1: 3.59771	Sterimol/B2: 3.6807	Sterimol/B3: 4.47515
Sterimol/B4: 6.40109	Sterimol/L: 19.4487

Surface and Volume Properties
Accessible surface: 631.618	Positive charged surface: 365.578	Negative charged surface: 266.041	Volume: 338.25
Hydrophobic surface: 533.336	Hydrophilic surface: 98.282

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.