MMsINC Database Search


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

MMsINC code: MMs00291886

Type: Neutral
Formula: C₁₀H₁₃ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2)cc1N

InChI:

InChI=1/C10H13ClN2O2S/c11-9-4-3-8(7-10(9)12)16(14,15)13-5-1-2-6-13/h3-4,7H,1-2,5-6,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8336 kcal/mol

Physical Properties
Molecular Weight: 260.745 g/mol	logS: -2.30599	SlogP: 1.7067	Reactive groups: 0

Topological Properties
Globularity: 0.162295	Sterimol/B1: 2.51181	Sterimol/B2: 3.92202	Sterimol/B3: 4.05108
Sterimol/B4: 5.60164	Sterimol/L: 12.6569

Surface and Volume Properties
Accessible surface: 437.895	Positive charged surface: 250.824	Negative charged surface: 187.071	Volume: 221.5
Hydrophobic surface: 326.605	Hydrophilic surface: 111.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.