MMsINC Database Search


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MMsINC code: MMs01697361

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₄S₂

SMILES:

Clc1ccc(cc1)CNC(=O)Cc1sc(S(=O)(=O)N2CCOCC2)cc1

InChI:

InChI=1/C17H19ClN2O4S2/c18-14-3-1-13(2-4-14)12-19-16(21)11-15-5-6-17(25-15)26(22,23)20-7-9-24-10-8-20/h1-6H,7-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7661 kcal/mol

Physical Properties
Molecular Weight: 414.934 g/mol	logS: -4.41764	SlogP: 2.54767	Reactive groups: 0

Topological Properties
Globularity: 0.0282827	Sterimol/B1: 3.06057	Sterimol/B2: 3.21962	Sterimol/B3: 3.99119
Sterimol/B4: 5.22752	Sterimol/L: 21.4397

Surface and Volume Properties
Accessible surface: 660.664	Positive charged surface: 378.028	Negative charged surface: 282.635	Volume: 351.875
Hydrophobic surface: 542.861	Hydrophilic surface: 117.803

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.