MMsINC Database Search


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MMsINC code: MMs00341727

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)N2CCC(CC2)C(=O)NCC)c(OCC)cc1

InChI:

InChI=1/C16H23ClN2O4S/c1-3-18-16(20)12-7-9-19(10-8-12)24(21,22)15-11-13(17)5-6-14(15)23-4-2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6744 kcal/mol

Physical Properties
Molecular Weight: 374.889 g/mol	logS: -3.21896	SlogP: 2.2755	Reactive groups: 0

Topological Properties
Globularity: 0.252454	Sterimol/B1: 3.81467	Sterimol/B2: 5.63828	Sterimol/B3: 5.7433
Sterimol/B4: 6.30731	Sterimol/L: 14.0088

Surface and Volume Properties
Accessible surface: 587.146	Positive charged surface: 352.424	Negative charged surface: 234.722	Volume: 334.75
Hydrophobic surface: 449.272	Hydrophilic surface: 137.874

Pharmacophoric Properties
Hydrogen bond donors: 1	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.