MMsINC Database Search


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MMsINC code: MMs01126539

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(C)c1ccc(NC(=O)N(Cc2ccccc2)Cc2occc2)cc1

InChI:

InChI=1/C20H20N2O2S/c1-25-19-11-9-17(10-12-19)21-20(23)22(15-18-8-5-13-24-18)14-16-6-3-2-4-7-16/h2-13H,14-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7591 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.63097	SlogP: 5.7686	Reactive groups: 0

Topological Properties
Globularity: 0.0880118	Sterimol/B1: 2.97562	Sterimol/B2: 4.73111	Sterimol/B3: 5.20534
Sterimol/B4: 8.02614	Sterimol/L: 16.6878

Surface and Volume Properties
Accessible surface: 623.045	Positive charged surface: 328.152	Negative charged surface: 294.892	Volume: 344.5
Hydrophobic surface: 541.124	Hydrophilic surface: 81.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.