MMsINC Database Search


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MMsINC code: MMs02690241

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₃S

SMILES:

Clc1cccc(Nc2ncccc2S(=O)(=O)NC(=O)C)c1C

InChI:

InChI=1/C14H14ClN3O3S/c1-9-11(15)5-3-6-12(9)17-14-13(7-4-8-16-14)22(20,21)18-10(2)19/h3-8H,1-2H3,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7684 kcal/mol

Physical Properties
Molecular Weight: 339.803 g/mol	logS: -3.38562	SlogP: 2.61182	Reactive groups: 0

Topological Properties
Globularity: 0.127745	Sterimol/B1: 2.75591	Sterimol/B2: 3.8759	Sterimol/B3: 4.18465
Sterimol/B4: 8.03448	Sterimol/L: 12.6293

Surface and Volume Properties
Accessible surface: 513.298	Positive charged surface: 250.988	Negative charged surface: 262.309	Volume: 284.25
Hydrophobic surface: 406.198	Hydrophilic surface: 107.1

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

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Ions/Tautomers related molecules: no related molecules available.