MMsINC Database Search


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MMsINC code: MMs00787818

Type: Neutral
Formula: C₁₉H₁₄ClNO₃S

SMILES:

Clc1ccccc1C(=O)Nc1scc(-c2ccc(cc2)C)c1C(O)=O

InChI:

InChI=1/C19H14ClNO3S/c1-11-6-8-12(9-7-11)14-10-25-18(16(14)19(23)24)21-17(22)13-4-2-3-5-15(13)20/h2-10H,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5168 kcal/mol

Physical Properties
Molecular Weight: 371.844 g/mol	logS: -6.92387	SlogP: 5.32742	Reactive groups: 0

Topological Properties
Globularity: 0.0219022	Sterimol/B1: 3.08843	Sterimol/B2: 3.12421	Sterimol/B3: 3.52083
Sterimol/B4: 5.55685	Sterimol/L: 18.4985

Surface and Volume Properties
Accessible surface: 598.6	Positive charged surface: 273.063	Negative charged surface: 325.537	Volume: 326.125
Hydrophobic surface: 497.794	Hydrophilic surface: 100.806

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00787819
CHEMBRIDGE-ZINC04808116