MMsINC Database Search


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MMsINC code: MMs02627669

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S=C(NCc1ccccc1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C17H18N2O2S/c1-2-21-15-10-8-14(9-11-15)19-16(20)17(22)18-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,18,22)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8207 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -5.13999	SlogP: 3.4074	Reactive groups: 0

Topological Properties
Globularity: 0.0321543	Sterimol/B1: 2.63609	Sterimol/B2: 3.67741	Sterimol/B3: 3.86568
Sterimol/B4: 6.48751	Sterimol/L: 19.8438

Surface and Volume Properties
Accessible surface: 601.106	Positive charged surface: 343.122	Negative charged surface: 257.984	Volume: 305.625
Hydrophobic surface: 450.294	Hydrophilic surface: 150.812

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.