MMsINC Database Search


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MMsINC code: MMs02762682

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)CS(=O)(=O)NCc1ncccc1

InChI:

InChI=1/C13H13ClN2O2S/c14-12-6-4-11(5-7-12)10-19(17,18)16-9-13-3-1-2-8-15-13/h1-8,16H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3899 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -2.56387	SlogP: 2.8874	Reactive groups: 0

Topological Properties
Globularity: 0.0500644	Sterimol/B1: 2.29223	Sterimol/B2: 2.78505	Sterimol/B3: 4.46
Sterimol/B4: 4.67215	Sterimol/L: 17.8256

Surface and Volume Properties
Accessible surface: 517.42	Positive charged surface: 264.177	Negative charged surface: 253.243	Volume: 258.875
Hydrophobic surface: 424.367	Hydrophilic surface: 93.053

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.