MMsINC Database Search


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MMsINC code: MMs01163862

Type: Neutral
Formula: C₂₁H₁₉NO₂S

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C21H19NO2S/c1-24-17-9-7-15(8-10-17)20-18-12-14-25-19(18)11-13-22(20)21(23)16-5-3-2-4-6-16/h2-10,12,14,20H,11,13H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.935 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -5.00174	SlogP: 4.64007	Reactive groups: 0

Topological Properties
Globularity: 0.286085	Sterimol/B1: 4.18259	Sterimol/B2: 4.33697	Sterimol/B3: 5.61912
Sterimol/B4: 7.95699	Sterimol/L: 14.6981

Surface and Volume Properties
Accessible surface: 573.117	Positive charged surface: 328.955	Negative charged surface: 244.162	Volume: 333.125
Hydrophobic surface: 533.747	Hydrophilic surface: 39.37

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

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.