MMsINC Database Search


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MMsINC code: MMs00499890

Type: Ionized
Formula: C₁₄H₁₁ClNO₃S-

SMILES:

Clc1ccc(cc1)C(NC(=O)c1sccc1)CC(=O)[O-]

InChI:

InChI=1/C14H12ClNO3S/c15-10-5-3-9(4-6-10)11(8-13(17)18)16-14(19)12-2-1-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0439 kcal/mol

Physical Properties
Molecular Weight: 308.765 g/mol	logS: -3.97808	SlogP: 2.1081	Reactive groups: 0

Topological Properties
Globularity: 0.139164	Sterimol/B1: 3.3722	Sterimol/B2: 3.7989	Sterimol/B3: 4.08291
Sterimol/B4: 7.78363	Sterimol/L: 13.954

Surface and Volume Properties
Accessible surface: 505.719	Positive charged surface: 204.583	Negative charged surface: 301.137	Volume: 265.75
Hydrophobic surface: 395.924	Hydrophilic surface: 109.795

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

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:

MMs00499889
CHEMBLOCK-ZINC00116288