MMsINC Database Search


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MMsINC code: MMs02625330

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C13H17ClN2O3S/c14-10-6-8-12(9-7-10)20(18,19)16-13(17)15-11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-31.7183 kcal/mol

Physical Properties
Molecular Weight: 316.809 g/mol	logS: -3.85671	SlogP: 2.6606	Reactive groups: 0

Topological Properties
Globularity: 0.0855011	Sterimol/B1: 2.59674	Sterimol/B2: 4.54815	Sterimol/B3: 4.63131
Sterimol/B4: 5.89097	Sterimol/L: 14.1949

Surface and Volume Properties
Accessible surface: 522.952	Positive charged surface: 290.012	Negative charged surface: 232.94	Volume: 272.125
Hydrophobic surface: 405.859	Hydrophilic surface: 117.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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.