MMsINC Database Search


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MMsINC code: MMs03215410

Type: Ionized
Formula: C₁₄H₁₁ClNO₅S-

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)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4332 kcal/mol

Physical Properties
Molecular Weight: 340.763 g/mol	logS: -3.43529	SlogP: 2.86392	Reactive groups: 0

Topological Properties
Globularity: 0.104509	Sterimol/B1: 2.55225	Sterimol/B2: 3.56417	Sterimol/B3: 4.22075
Sterimol/B4: 6.75218	Sterimol/L: 15.9867

Surface and Volume Properties
Accessible surface: 515.539	Positive charged surface: 232.207	Negative charged surface: 283.332	Volume: 271.375
Hydrophobic surface: 370.168	Hydrophilic surface: 145.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03215409
PUBCHEM-ZINC05159613