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MMsINC code: MMs03215409

Type: Neutral
Formula: C₁₄H₁₂ClNO₅S

SMILES:

Clc1ccc(cc1)C1OCc2c1cnc(C)c2OS(O)(=O)=O

InChI:

InChI=1/C14H12ClNO5S/c1-8-13(21-22(17,18)19)12-7-20-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14H,7H2,1H3,(H,17,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1012 kcal/mol

Physical Properties
Molecular Weight: 341.771 g/mol	logS: -3.36377	SlogP: 2.64082	Reactive groups: 0

Topological Properties
Globularity: 0.104152	Sterimol/B1: 2.29474	Sterimol/B2: 3.51539	Sterimol/B3: 4.16019
Sterimol/B4: 6.56623	Sterimol/L: 15.831

Surface and Volume Properties
Accessible surface: 512.917	Positive charged surface: 259.63	Negative charged surface: 253.286	Volume: 270.625
Hydrophobic surface: 365.064	Hydrophilic surface: 147.853

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03215410
PUBCHEM-ZINC05159613