MMsINC Database Search


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MMsINC code: MMs01757461

Type: Neutral
Formula: C₁₉H₁₄ClNO₃S

SMILES:

Clc1ccc(cc1)C(=O)Nc1scc(-c2ccc(cc2)C)c1C(O)=O

InChI:

InChI=1/C19H14ClNO3S/c1-11-2-4-12(5-3-11)15-10-25-18(16(15)19(23)24)21-17(22)13-6-8-14(20)9-7-13/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)=84.5906 kcal/mol

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

Topological Properties
Globularity: 0.0216131	Sterimol/B1: 3.09244	Sterimol/B2: 3.12203	Sterimol/B3: 3.40679
Sterimol/B4: 5.48262	Sterimol/L: 19.6583

Surface and Volume Properties
Accessible surface: 607.089	Positive charged surface: 263.904	Negative charged surface: 343.185	Volume: 327
Hydrophobic surface: 497.159	Hydrophilic surface: 109.93

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

MMs01757462
IBS-ZINC00714964