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MMsINC code: MMs01316951

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2cc(ccc2)C(O)=O)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9586 kcal/mol

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

Topological Properties
Globularity: 0.0791837	Sterimol/B1: 2.25412	Sterimol/B2: 2.43216	Sterimol/B3: 4.74541
Sterimol/B4: 7.89563	Sterimol/L: 14.7444

Surface and Volume Properties
Accessible surface: 506.803	Positive charged surface: 236.661	Negative charged surface: 270.142	Volume: 272
Hydrophobic surface: 354.496	Hydrophilic surface: 152.307

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

MMs01316952
ENAMINE-ZINC03227275