MMsINC Database Search


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MMsINC code: MMs01060363

Type: Neutral
Formula: C₂₂H₂₀N₂O₂S

SMILES:

s1c(ccc1-n1c2c(cc1C)cccc2)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C22H20N2O2S/c1-15-12-17-7-3-4-9-19(17)24(15)21-11-10-20(27-21)22(25)23-14-16-6-5-8-18(13-16)26-2/h3-13H,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4988 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.78838	SlogP: 5.20542	Reactive groups: 0

Topological Properties
Globularity: 0.0770229	Sterimol/B1: 2.73587	Sterimol/B2: 3.02118	Sterimol/B3: 5.23014
Sterimol/B4: 8.19298	Sterimol/L: 17.2495

Surface and Volume Properties
Accessible surface: 670.033	Positive charged surface: 385.483	Negative charged surface: 278.986	Volume: 364.25
Hydrophobic surface: 602.95	Hydrophilic surface: 67.083

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.