MMsINC Database Search


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MMsINC code: MMs00793826

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S=C(N1CCCCC1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C14H18N2O2S/c1-18-12-7-5-11(6-8-12)15-13(17)14(19)16-9-3-2-4-10-16/h5-8H,2-4,9-10H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2302 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.92998	SlogP: 2.447	Reactive groups: 0

Topological Properties
Globularity: 0.0514949	Sterimol/B1: 1.99393	Sterimol/B2: 3.24827	Sterimol/B3: 3.74447
Sterimol/B4: 6.30771	Sterimol/L: 16.7589

Surface and Volume Properties
Accessible surface: 520.416	Positive charged surface: 353.968	Negative charged surface: 166.448	Volume: 268.75
Hydrophobic surface: 422.456	Hydrophilic surface: 97.96

Pharmacophoric Properties
Hydrogen bond donors: 1	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.