MMsINC Database Search


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MMsINC code: MMs00352741

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NC(CC)C)cc1

InChI:

InChI=1/C16H23ClN2O3S/c1-3-12(2)18-16(20)13-5-4-10-19(11-13)23(21,22)15-8-6-14(17)7-9-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,18,20)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7489 kcal/mol

Physical Properties
Molecular Weight: 358.89 g/mol	logS: -3.37035	SlogP: 2.6554	Reactive groups: 0

Topological Properties
Globularity: 0.0724407	Sterimol/B1: 2.6528	Sterimol/B2: 4.43857	Sterimol/B3: 5.42574
Sterimol/B4: 5.67386	Sterimol/L: 17.2907

Surface and Volume Properties
Accessible surface: 595.118	Positive charged surface: 338.388	Negative charged surface: 256.73	Volume: 327.625
Hydrophobic surface: 469.225	Hydrophilic surface: 125.893

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.