MMsINC Database Search


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MMsINC code: MMs00445177

Type: Neutral
Formula: C₁₇H₁₅N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)Nc2nccc(c2)C)cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C17H15N3O3S2/c1-12-7-8-18-16(9-12)20-25(22,23)14-10-15(24-11-14)17(21)19-13-5-3-2-4-6-13/h2-11H,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)=48.2121 kcal/mol

Physical Properties
Molecular Weight: 373.457 g/mol	logS: -4.35042	SlogP: 3.50462	Reactive groups: 0

Topological Properties
Globularity: 0.0737667	Sterimol/B1: 2.47188	Sterimol/B2: 2.50454	Sterimol/B3: 5.52352
Sterimol/B4: 7.7856	Sterimol/L: 18.1796

Surface and Volume Properties
Accessible surface: 602.096	Positive charged surface: 303.911	Negative charged surface: 298.185	Volume: 323.5
Hydrophobic surface: 469.595	Hydrophilic surface: 132.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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.