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MMsINC code: MMs00674353

Type: Ionized
Formula: C₂₀H₁₅N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1C)C(=O)[O-])NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H16N2O3S/c1-12-9-10-14(19(24)25)11-17(12)21-20(26)22-18(23)16-8-4-6-13-5-2-3-7-15(13)16/h2-11H,1H3,(H,24,25)(H2,21,22,23,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7256 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -7.08656	SlogP: 2.63852	Reactive groups: 0

Topological Properties
Globularity: 0.079025	Sterimol/B1: 2.19434	Sterimol/B2: 2.80223	Sterimol/B3: 6.1824
Sterimol/B4: 7.69864	Sterimol/L: 17.4376

Surface and Volume Properties
Accessible surface: 621.875	Positive charged surface: 278.879	Negative charged surface: 332.73	Volume: 335.375
Hydrophobic surface: 429.887	Hydrophilic surface: 191.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00674352
CHEMBRIDGE-ZINC01156364