MMsINC Database Search


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MMsINC code: MMs02640359

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S(CCC(=O)Nc1ccc(NC(=O)C)cc1)c1ccccc1

InChI:

InChI=1/C17H18N2O2S/c1-13(20)18-14-7-9-15(10-8-14)19-17(21)11-12-22-16-5-3-2-4-6-16/h2-10H,11-12H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.919 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.49408	SlogP: 3.7659	Reactive groups: 0

Topological Properties
Globularity: 0.0187958	Sterimol/B1: 2.65475	Sterimol/B2: 3.13896	Sterimol/B3: 3.78666
Sterimol/B4: 5.64712	Sterimol/L: 20.406

Surface and Volume Properties
Accessible surface: 594.709	Positive charged surface: 344.87	Negative charged surface: 249.839	Volume: 302.625
Hydrophobic surface: 466.337	Hydrophilic surface: 128.372

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.