MMsINC Database Search


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MMsINC code: MMs00983085

Type: Neutral
Formula: C₂₁H₁₉NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N(Cc1ccccc1)C)cccc3C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.169 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -6.04147	SlogP: 5.42092	Reactive groups: 0

Topological Properties
Globularity: 0.0699923	Sterimol/B1: 2.30982	Sterimol/B2: 3.86706	Sterimol/B3: 4.16459
Sterimol/B4: 7.63568	Sterimol/L: 16.8652

Surface and Volume Properties
Accessible surface: 591.269	Positive charged surface: 360.108	Negative charged surface: 231.161	Volume: 335.25
Hydrophobic surface: 530.125	Hydrophilic surface: 61.144

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.