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MMsINC code: MMs00839371

Type: Ionized
Formula: C₁₇H₁₅N₂O₂S-

SMILES:

S1CC(NC1c1cc2c3c(n(c2cc1)C)cccc3)C(=O)[O-]

InChI:

InChI=1/C17H16N2O2S/c1-19-14-5-3-2-4-11(14)12-8-10(6-7-15(12)19)16-18-13(9-22-16)17(20)21/h2-8,13,16,18H,9H2,1H3,(H,20,21)/p-1/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3886 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.43371	SlogP: 2.2397	Reactive groups: 0

Topological Properties
Globularity: 0.0313283	Sterimol/B1: 2.06632	Sterimol/B2: 3.31064	Sterimol/B3: 3.39404
Sterimol/B4: 7.44493	Sterimol/L: 16.6732

Surface and Volume Properties
Accessible surface: 527.213	Positive charged surface: 278.542	Negative charged surface: 237.415	Volume: 287
Hydrophobic surface: 379.148	Hydrophilic surface: 148.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00839370
CHEMDIV-ZINC00205071