MMsINC Database Search


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MMsINC code: MMs01655312

Type: Ionized
Formula: C₁₉H₁₄NO₂S-

SMILES:

s1cc(cc1)\C=C\1/CCCc2c/1nc1c(cccc1)c2C(=O)[O-]

InChI:

InChI=1/C19H15NO2S/c21-19(22)17-14-5-1-2-7-16(14)20-18-13(4-3-6-15(17)18)10-12-8-9-23-11-12/h1-2,5,7-11H,3-4,6H2,(H,21,22)/p-1/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4612 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.84782	SlogP: 3.53667	Reactive groups: 0

Topological Properties
Globularity: 0.0750588	Sterimol/B1: 2.96746	Sterimol/B2: 3.14667	Sterimol/B3: 3.89355
Sterimol/B4: 9.02528	Sterimol/L: 12.537

Surface and Volume Properties
Accessible surface: 513.663	Positive charged surface: 249.235	Negative charged surface: 259.651	Volume: 299.25
Hydrophobic surface: 432.321	Hydrophilic surface: 81.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01655311
ENAMINE-ZINC06086698