MMsINC Database Search


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MMsINC code: MMs02568239

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1ccc(S(=O)(=O)N(C)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C14H12ClNO4S/c1-16(13-5-3-2-4-12(13)14(17)18)21(19,20)11-8-6-10(15)7-9-11/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7044 kcal/mol

Physical Properties
Molecular Weight: 325.772 g/mol	logS: -3.82599	SlogP: 2.8633	Reactive groups: 0

Topological Properties
Globularity: 0.131088	Sterimol/B1: 2.14302	Sterimol/B2: 2.73685	Sterimol/B3: 5.44506
Sterimol/B4: 6.63552	Sterimol/L: 14.1017

Surface and Volume Properties
Accessible surface: 497.212	Positive charged surface: 244.057	Negative charged surface: 253.155	Volume: 269.75
Hydrophobic surface: 380.479	Hydrophilic surface: 116.733

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02568240
OTAVA-ZINC01926288