MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01400786

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₄S

SMILES:

Clc1cc(C(=O)Nc2ccc(S(=O)(=O)N)cc2)c(OC)cc1

InChI:

InChI=1/C14H13ClN2O4S/c1-21-13-7-2-9(15)8-12(13)14(18)17-10-3-5-11(6-4-10)22(16,19)20/h2-8H,1H3,(H,17,18)(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1571 kcal/mol

Physical Properties
Molecular Weight: 340.787 g/mol	logS: -4.36615	SlogP: 2.2483	Reactive groups: 0

Topological Properties
Globularity: 0.025165	Sterimol/B1: 2.50008	Sterimol/B2: 3.10318	Sterimol/B3: 3.1518
Sterimol/B4: 8.64131	Sterimol/L: 16.2987

Surface and Volume Properties
Accessible surface: 552.171	Positive charged surface: 286.812	Negative charged surface: 265.359	Volume: 279
Hydrophobic surface: 387.233	Hydrophilic surface: 164.938

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01400787
ENAMINE-ZINC03369362