MMsINC Database Search


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MMsINC code: MMs00835465

Type: Neutral
Formula: C₁₄H₂₀ClNO₂S

SMILES:

Clc1ccc(S(=O)(=O)N2C(CCCC2C)C)cc1C

InChI:

InChI=1/C14H20ClNO2S/c1-10-9-13(7-8-14(10)15)19(17,18)16-11(2)5-4-6-12(16)3/h7-9,11-12H,4-6H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.755 kcal/mol

Physical Properties
Molecular Weight: 301.838 g/mol	logS: -3.60177	SlogP: 3.60002	Reactive groups: 0

Topological Properties
Globularity: 0.120455	Sterimol/B1: 2.8723	Sterimol/B2: 3.43724	Sterimol/B3: 4.34677
Sterimol/B4: 6.21286	Sterimol/L: 13.7898

Surface and Volume Properties
Accessible surface: 482.393	Positive charged surface: 265.141	Negative charged surface: 217.252	Volume: 273.5
Hydrophobic surface: 404.625	Hydrophilic surface: 77.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.