MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00080067

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)CS(=O)(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.347 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -2.41095	SlogP: 2.8874	Reactive groups: 0

Topological Properties
Globularity: 0.0472692	Sterimol/B1: 2.28174	Sterimol/B2: 2.84166	Sterimol/B3: 4.44382
Sterimol/B4: 4.53522	Sterimol/L: 17.8293

Surface and Volume Properties
Accessible surface: 510.742	Positive charged surface: 274.654	Negative charged surface: 236.089	Volume: 257.375
Hydrophobic surface: 415.08	Hydrophilic surface: 95.662

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.