MMsINC Database Search


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MMsINC code: MMs00850383

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂S

SMILES:

Clc1cc(NS(=O)(=O)c2c3ncccc3ccc2)c(cc1)C

InChI:

InChI=1/C16H13ClN2O2S/c1-11-7-8-13(17)10-14(11)19-22(20,21)15-6-2-4-12-5-3-9-18-16(12)15/h2-10,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5264 kcal/mol

Physical Properties
Molecular Weight: 332.811 g/mol	logS: -4.53002	SlogP: 3.99742	Reactive groups: 0

Topological Properties
Globularity: 0.27942	Sterimol/B1: 2.23267	Sterimol/B2: 3.67351	Sterimol/B3: 5.27902
Sterimol/B4: 7.85975	Sterimol/L: 11.9833

Surface and Volume Properties
Accessible surface: 506.183	Positive charged surface: 234.726	Negative charged surface: 266.303	Volume: 283.875
Hydrophobic surface: 430.81	Hydrophilic surface: 75.373

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