MMsINC Database Search


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MMsINC code: MMs02723564

Type: Neutral
Formula: C₁₆H₂₅ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N(CC)CC

InChI:

InChI=1/C16H25ClN2O4S/c1-5-19(6-2)16(20)11-23-15-8-7-13(9-14(15)17)24(21,22)18-10-12(3)4/h7-9,12,18H,5-6,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1281 kcal/mol

Physical Properties
Molecular Weight: 376.905 g/mol	logS: -3.45928	SlogP: 2.5215	Reactive groups: 0

Topological Properties
Globularity: 0.0751878	Sterimol/B1: 2.12517	Sterimol/B2: 4.48822	Sterimol/B3: 4.70916
Sterimol/B4: 7.55877	Sterimol/L: 18.3173

Surface and Volume Properties
Accessible surface: 646.046	Positive charged surface: 376.393	Negative charged surface: 269.653	Volume: 347
Hydrophobic surface: 455.079	Hydrophilic surface: 190.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.