MMsINC Database Search


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MMsINC code: MMs01432837

Type: Neutral
Formula: C₁₂H₈ClN₃O₂S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1cc(ccc1)C#N

InChI:

InChI=1/C12H8ClN3O2S/c13-10-4-5-12(15-8-10)16-19(17,18)11-3-1-2-9(6-11)7-14/h1-6,8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9539 kcal/mol

Physical Properties
Molecular Weight: 293.734 g/mol	logS: -3.18506	SlogP: 2.40748	Reactive groups: 0

Topological Properties
Globularity: 0.156225	Sterimol/B1: 2.70834	Sterimol/B2: 3.92312	Sterimol/B3: 4.55025
Sterimol/B4: 6.54564	Sterimol/L: 13.832

Surface and Volume Properties
Accessible surface: 468.506	Positive charged surface: 197.02	Negative charged surface: 271.486	Volume: 240.125
Hydrophobic surface: 299.065	Hydrophilic surface: 169.441

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.