MMsINC Database Search


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MMsINC code: MMs01369532

Type: Ionized
Formula: C₁₄H₁₁ClNO₅S-

SMILES:

Clc1cc(NS(=O)(=O)c2cc(ccc2)C(=O)[O-])ccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.592 kcal/mol

Physical Properties
Molecular Weight: 340.763 g/mol	logS: -4.06124	SlogP: 1.5129	Reactive groups: 0

Topological Properties
Globularity: 0.238523	Sterimol/B1: 3.25342	Sterimol/B2: 3.93749	Sterimol/B3: 4.62005
Sterimol/B4: 7.03684	Sterimol/L: 12.3235

Surface and Volume Properties
Accessible surface: 518.841	Positive charged surface: 239.746	Negative charged surface: 279.095	Volume: 277
Hydrophobic surface: 340.826	Hydrophilic surface: 178.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01369531
ENAMINE-ZINC03319821