MMsINC Database Search


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MMsINC code: MMs01027279

Type: Neutral
Formula: C₂₀H₂₂N₂O₂S

SMILES:

S(c1c2c([nH]c1C(=O)NC(C)C)cc(OC)cc2)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O2S/c1-12(2)21-20(23)18-19(25-15-8-5-13(3)6-9-15)16-10-7-14(24-4)11-17(16)22-18/h5-12,22H,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0175 kcal/mol

Physical Properties
Molecular Weight: 354.474 g/mol	logS: -5.99781	SlogP: 4.77432	Reactive groups: 0

Topological Properties
Globularity: 0.132444	Sterimol/B1: 2.25577	Sterimol/B2: 2.47464	Sterimol/B3: 5.9176
Sterimol/B4: 10.5633	Sterimol/L: 15.8689

Surface and Volume Properties
Accessible surface: 637.732	Positive charged surface: 402.377	Negative charged surface: 232.495	Volume: 346.375
Hydrophobic surface: 540.178	Hydrophilic surface: 97.554

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

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Ions/Tautomers related molecules: no related molecules available.