MMsINC Database Search


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MMsINC code: MMs02522719

Type: Neutral
Formula: C₁₄H₂₀ClNO₃S

SMILES:

Clc1ccc(S(=O)(=O)NC2CCCCC2C)cc1OC

InChI:

InChI=1/C14H20ClNO3S/c1-10-5-3-4-6-13(10)16-20(17,18)11-7-8-12(15)14(9-11)19-2/h7-10,13,16H,3-6H2,1-2H3/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6058 kcal/mol

Physical Properties
Molecular Weight: 317.837 g/mol	logS: -3.68044	SlogP: 3.2056	Reactive groups: 0

Topological Properties
Globularity: 0.237649	Sterimol/B1: 2.80308	Sterimol/B2: 4.0581	Sterimol/B3: 4.94928
Sterimol/B4: 6.31679	Sterimol/L: 13.3532

Surface and Volume Properties
Accessible surface: 505.019	Positive charged surface: 303.19	Negative charged surface: 201.829	Volume: 284.875
Hydrophobic surface: 417.124	Hydrophilic surface: 87.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.