MMsINC Database Search


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MMsINC code: MMs01391662

Type: Neutral
Formula: C₁₇H₁₈ClNO₅S

SMILES:

Clc1ccc(OCCOC(=O)CNS(=O)(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C17H18ClNO5S/c1-13-2-8-16(9-3-13)25(21,22)19-12-17(20)24-11-10-23-15-6-4-14(18)5-7-15/h2-9,19H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4809 kcal/mol

Physical Properties
Molecular Weight: 383.852 g/mol	logS: -4.68396	SlogP: 2.54892	Reactive groups: 1

Topological Properties
Globularity: 0.065706	Sterimol/B1: 2.33215	Sterimol/B2: 2.65768	Sterimol/B3: 5.35052
Sterimol/B4: 7.75127	Sterimol/L: 19.2713

Surface and Volume Properties
Accessible surface: 657.012	Positive charged surface: 342.372	Negative charged surface: 314.64	Volume: 332.75
Hydrophobic surface: 525.367	Hydrophilic surface: 131.645

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.