MMsINC Database Search


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MMsINC code: MMs00902571

Type: Neutral
Formula: C₁₅H₁₂ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)c2ccc(cc2NC(=O)C)C(O)=O)cc1

InChI:

InChI=1/C15H12ClNO5S/c1-9(18)17-13-8-10(15(19)20)2-7-14(13)23(21,22)12-5-3-11(16)4-6-12/h2-8H,1H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9444 kcal/mol

Physical Properties
Molecular Weight: 353.782 g/mol	logS: -4.26257	SlogP: 2.8294	Reactive groups: 0

Topological Properties
Globularity: 0.152979	Sterimol/B1: 2.26663	Sterimol/B2: 4.29948	Sterimol/B3: 4.8281
Sterimol/B4: 8.25706	Sterimol/L: 14.8202

Surface and Volume Properties
Accessible surface: 523.271	Positive charged surface: 213.533	Negative charged surface: 309.738	Volume: 285.875
Hydrophobic surface: 339.237	Hydrophilic surface: 184.034

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00902572
CHEMDIV-ZINC03018303