MMsINC Database Search


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MMsINC code: MMs03561827

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)NC(C)c2ncccc2)cc1

InChI:

InChI=1/C13H13ClN2O2S/c1-10(13-4-2-3-9-15-13)16-19(17,18)12-7-5-11(14)6-8-12/h2-10,16H,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7362 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -2.94704	SlogP: 2.87	Reactive groups: 0

Topological Properties
Globularity: 0.247449	Sterimol/B1: 2.38248	Sterimol/B2: 3.0684	Sterimol/B3: 4.94839
Sterimol/B4: 7.37918	Sterimol/L: 12.6221

Surface and Volume Properties
Accessible surface: 500.503	Positive charged surface: 244.401	Negative charged surface: 256.102	Volume: 259.25
Hydrophobic surface: 402.583	Hydrophilic surface: 97.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.