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MMsINC code: MMs01282549

Type: Neutral
Formula: C₁₄H₁₂ClNO₄S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(cc2)C)c(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9146 kcal/mol

Physical Properties
Molecular Weight: 325.772 g/mol	logS: -4.22433	SlogP: 3.14742	Reactive groups: 0

Topological Properties
Globularity: 0.305779	Sterimol/B1: 2.64646	Sterimol/B2: 4.99227	Sterimol/B3: 5.33648
Sterimol/B4: 6.37535	Sterimol/L: 11.9148

Surface and Volume Properties
Accessible surface: 503.468	Positive charged surface: 227.171	Negative charged surface: 276.298	Volume: 267.125
Hydrophobic surface: 347.453	Hydrophilic surface: 156.015

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01282550
ENAMINE-ZINC02661570