MMsINC Database Search


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MMsINC code: MMs02017345

Type: Neutral
Formula: C₂₁H₂₂O₄S

SMILES:

s1cccc1C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccc(OCC)cc1

InChI:

InChI=1/C21H22O4S/c1-3-24-16-9-7-14(8-10-16)17-12-15(19-6-5-11-26-19)13-18(22)20(17)21(23)25-4-2/h5-11,13,17,20H,3-4,12H2,1-2H3/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0474 kcal/mol

Physical Properties
Molecular Weight: 370.469 g/mol	logS: -4.61601	SlogP: 4.4661	Reactive groups: 1

Topological Properties
Globularity: 0.0827188	Sterimol/B1: 3.12244	Sterimol/B2: 3.41375	Sterimol/B3: 4.49018
Sterimol/B4: 10.6669	Sterimol/L: 16.9923

Surface and Volume Properties
Accessible surface: 654.497	Positive charged surface: 401.135	Negative charged surface: 253.361	Volume: 355.125
Hydrophobic surface: 549.979	Hydrophilic surface: 104.518

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.