MMsINC Database Search


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MMsINC code: MMs01053845

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C17H15N3O3S/c1-13(21)14-4-2-5-15(12-14)19-24(22,23)17-8-6-16(7-9-17)20-11-3-10-18-20/h2-12,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.844 kcal/mol

Physical Properties
Molecular Weight: 341.391 g/mol	logS: -3.5129	SlogP: 2.8757	Reactive groups: 0

Topological Properties
Globularity: 0.143711	Sterimol/B1: 2.23572	Sterimol/B2: 3.54584	Sterimol/B3: 4.92012
Sterimol/B4: 9.31985	Sterimol/L: 14.8291

Surface and Volume Properties
Accessible surface: 558.7	Positive charged surface: 289.101	Negative charged surface: 269.599	Volume: 306.125
Hydrophobic surface: 406.311	Hydrophilic surface: 152.389

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.