MMsINC Database Search


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MMsINC code: MMs01237740

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₃S₂

SMILES:

Clc1sc(cc1)C(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C13H13ClN2O3S2/c14-12-6-5-11(20-12)13(17)16-8-7-9-1-3-10(4-2-9)21(15,18)19/h1-6H,7-8H2,(H,16,17)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2042 kcal/mol

Physical Properties
Molecular Weight: 344.843 g/mol	logS: -4.43921	SlogP: 2.02137	Reactive groups: 0

Topological Properties
Globularity: 0.0424548	Sterimol/B1: 2.42002	Sterimol/B2: 3.72202	Sterimol/B3: 3.9895
Sterimol/B4: 4.81626	Sterimol/L: 19.2527

Surface and Volume Properties
Accessible surface: 562.91	Positive charged surface: 242.35	Negative charged surface: 320.56	Volume: 281.625
Hydrophobic surface: 382.995	Hydrophilic surface: 179.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01237741
ENAMINE-ZINC01054504