MMsINC Database Search


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MMsINC code: MMs01607892

Type: Neutral
Formula: C₁₇H₁₇Cl₂NO₄S

SMILES:

Clc1cccc(Cl)c1COc1ccc(S(=O)(=O)N2CCOCC2)cc1

InChI:

InChI=1/C17H17Cl2NO4S/c18-16-2-1-3-17(19)15(16)12-24-13-4-6-14(7-5-13)25(21,22)20-8-10-23-11-9-20/h1-7H,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9736 kcal/mol

Physical Properties
Molecular Weight: 402.298 g/mol	logS: -4.87678	SlogP: 3.8597	Reactive groups: 0

Topological Properties
Globularity: 0.0674237	Sterimol/B1: 3.24393	Sterimol/B2: 4.13229	Sterimol/B3: 4.51946
Sterimol/B4: 4.86975	Sterimol/L: 17.9085

Surface and Volume Properties
Accessible surface: 613.56	Positive charged surface: 317.225	Negative charged surface: 296.335	Volume: 334.125
Hydrophobic surface: 537.613	Hydrophilic surface: 75.947

Pharmacophoric Properties
Hydrogen bond donors: 0	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.