MMsINC Database Search


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MMsINC code: MMs02790711

Type: Neutral
Formula: C₂₀H₂₅ClO₄S

SMILES:

Clc1ccc(cc1)CS(=O)(=O)CC(O)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H25ClO4S/c1-20(2,3)16-6-10-19(11-7-16)25-12-18(22)14-26(23,24)13-15-4-8-17(21)9-5-15/h4-11,18,22H,12-14H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2128 kcal/mol

Physical Properties
Molecular Weight: 396.935 g/mol	logS: -5.86566	SlogP: 4.2586	Reactive groups: 0

Topological Properties
Globularity: 0.0347624	Sterimol/B1: 2.63142	Sterimol/B2: 3.55629	Sterimol/B3: 4.54661
Sterimol/B4: 4.7065	Sterimol/L: 22.6197

Surface and Volume Properties
Accessible surface: 677.265	Positive charged surface: 374.552	Negative charged surface: 302.714	Volume: 370.75
Hydrophobic surface: 534.052	Hydrophilic surface: 143.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.