MMsINC Database Search


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MMsINC code: MMs01506031

Type: Neutral
Formula: C₁₈H₁₉ClO₅S

SMILES:

Clc1ccc(S(=O)(=O)C)cc1C(OCCOc1cc(ccc1)CC)=O

InChI:

InChI=1/C18H19ClO5S/c1-3-13-5-4-6-14(11-13)23-9-10-24-18(20)16-12-15(25(2,21)22)7-8-17(16)19/h4-8,11-12H,3,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.398 kcal/mol

Physical Properties
Molecular Weight: 382.864 g/mol	logS: -5.47545	SlogP: 3.54167	Reactive groups: 0

Topological Properties
Globularity: 0.0928618	Sterimol/B1: 2.62078	Sterimol/B2: 2.87802	Sterimol/B3: 5.00179
Sterimol/B4: 8.11389	Sterimol/L: 16.0506

Surface and Volume Properties
Accessible surface: 651.654	Positive charged surface: 354.917	Negative charged surface: 296.737	Volume: 340.375
Hydrophobic surface: 529.11	Hydrophilic surface: 122.544

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.