MMsINC Database Search


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MMsINC code: MMs01367930

Type: Neutral
Formula: C₉H₁₃ClN₂O₂S

SMILES:

Clc1ncc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C9H13ClN2O2S/c1-3-12(4-2)15(13,14)8-5-6-9(10)11-7-8/h5-7H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.8639 kcal/mol

Physical Properties
Molecular Weight: 248.734 g/mol	logS: -1.74027	SlogP: 1.7655	Reactive groups: 0

Topological Properties
Globularity: 0.16659	Sterimol/B1: 2.45845	Sterimol/B2: 2.5357	Sterimol/B3: 5.12917
Sterimol/B4: 5.97482	Sterimol/L: 12.901

Surface and Volume Properties
Accessible surface: 422.676	Positive charged surface: 213.537	Negative charged surface: 209.139	Volume: 216
Hydrophobic surface: 304.447	Hydrophilic surface: 118.229

Pharmacophoric Properties
Hydrogen bond donors: 0	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.