MMsINC Database Search


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MMsINC code: MMs00835467

Type: Neutral
Formula: C₁₆H₁₆ClNO₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCc3c2cccc3)cc1C

InChI:

InChI=1/C16H16ClNO2S/c1-12-11-14(8-9-15(12)17)21(19,20)18-10-4-6-13-5-2-3-7-16(13)18/h2-3,5,7-9,11H,4,6,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.92 kcal/mol

Physical Properties
Molecular Weight: 321.828 g/mol	logS: -4.4027	SlogP: 3.78989	Reactive groups: 0

Topological Properties
Globularity: 0.110538	Sterimol/B1: 2.65193	Sterimol/B2: 3.76521	Sterimol/B3: 5.20246
Sterimol/B4: 6.29106	Sterimol/L: 13.4164

Surface and Volume Properties
Accessible surface: 516.466	Positive charged surface: 264.049	Negative charged surface: 252.417	Volume: 284.25
Hydrophobic surface: 462.665	Hydrophilic surface: 53.801

Pharmacophoric Properties
Hydrogen bond donors: 0	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.