MMsINC Database Search


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MMsINC code: MMs00066572

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1ccc(cc1)CC

InChI:

InChI=1/C13H13ClN2O2S/c1-2-10-3-6-12(7-4-10)19(17,18)16-13-8-5-11(14)9-15-13/h3-9H,2H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.42 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -3.82327	SlogP: 3.09817	Reactive groups: 0

Topological Properties
Globularity: 0.0972606	Sterimol/B1: 3.42731	Sterimol/B2: 4.03152	Sterimol/B3: 4.91697
Sterimol/B4: 6.07572	Sterimol/L: 13.9481

Surface and Volume Properties
Accessible surface: 492.558	Positive charged surface: 243.893	Negative charged surface: 248.665	Volume: 256.25
Hydrophobic surface: 379.169	Hydrophilic surface: 113.389

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.