MMsINC Database Search


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MMsINC code: MMs02964662

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S(CCNC(=O)COc1ccccc1C)c1ncccc1

InChI:

InChI=1/C16H18N2O2S/c1-13-6-2-3-7-14(13)20-12-15(19)17-10-11-21-16-8-4-5-9-18-16/h2-9H,10-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3278 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -3.63716	SlogP: 2.67732	Reactive groups: 0

Topological Properties
Globularity: 0.00587048	Sterimol/B1: 1.969	Sterimol/B2: 2.3769	Sterimol/B3: 2.51207
Sterimol/B4: 6.83863	Sterimol/L: 19.7431

Surface and Volume Properties
Accessible surface: 592.512	Positive charged surface: 377.586	Negative charged surface: 214.926	Volume: 294.375
Hydrophobic surface: 494.881	Hydrophilic surface: 97.631

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.