MMsINC Database Search


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MMsINC code: MMs01697609

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

s1ccc(C)c1C(=O)Nc1ccc(cc1)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C20H18N2O3S/c1-13-11-12-26-18(13)20(24)21-15-9-7-14(8-10-15)19(23)22-16-5-3-4-6-17(16)25-2/h3-12H,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.318 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -5.34238	SlogP: 4.56972	Reactive groups: 0

Topological Properties
Globularity: 0.00898028	Sterimol/B1: 2.56754	Sterimol/B2: 3.17868	Sterimol/B3: 3.45726
Sterimol/B4: 6.81604	Sterimol/L: 19.8624

Surface and Volume Properties
Accessible surface: 622.346	Positive charged surface: 355.537	Negative charged surface: 266.809	Volume: 340.125
Hydrophobic surface: 554.091	Hydrophilic surface: 68.255

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.