MMsINC Database Search


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MMsINC code: MMs01946126

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(CC(=O)N(Cc1onc(n1)-c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C18H17N3O2S/c1-21(17(22)13-24-15-10-6-3-7-11-15)12-16-19-18(20-23-16)14-8-4-2-5-9-14/h2-11H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.845 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -6.03961	SlogP: 3.7537	Reactive groups: 0

Topological Properties
Globularity: 0.0625644	Sterimol/B1: 2.25949	Sterimol/B2: 3.05104	Sterimol/B3: 4.2644
Sterimol/B4: 7.98616	Sterimol/L: 17.7207

Surface and Volume Properties
Accessible surface: 606.846	Positive charged surface: 344.897	Negative charged surface: 261.949	Volume: 320.5
Hydrophobic surface: 493.786	Hydrophilic surface: 113.06

Pharmacophoric Properties
Hydrogen bond donors: 0	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.