MMsINC Database Search


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MMsINC code: MMs02127007

Type: Neutral
Formula: C₁₃H₁₃ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(cc2N)C)cc1

InChI:

InChI=1/C13H13ClN2O2S/c1-9-2-7-13(12(15)8-9)16-19(17,18)11-5-3-10(14)4-6-11/h2-8,16H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5012 kcal/mol

Physical Properties
Molecular Weight: 296.778 g/mol	logS: -3.97581	SlogP: 3.03142	Reactive groups: 0

Topological Properties
Globularity: 0.239574	Sterimol/B1: 3.62225	Sterimol/B2: 3.71754	Sterimol/B3: 4.88834
Sterimol/B4: 5.80371	Sterimol/L: 12.5706

Surface and Volume Properties
Accessible surface: 485.176	Positive charged surface: 231.996	Negative charged surface: 253.18	Volume: 255.875
Hydrophobic surface: 357.744	Hydrophilic surface: 127.432

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.