MMsINC Database Search


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MMsINC code: MMs00967056

Type: Neutral
Formula: C₂₁H₂₂O₃S

SMILES:

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

InChI:

InChI=1/C21H22O3S/c1-3-14-7-9-15(10-8-14)17-12-16(19-6-5-11-25-19)13-18(22)20(17)21(23)24-4-2/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)=59.768 kcal/mol

Physical Properties
Molecular Weight: 354.47 g/mol	logS: -5.22756	SlogP: 4.62977	Reactive groups: 1

Topological Properties
Globularity: 0.0831555	Sterimol/B1: 3.05701	Sterimol/B2: 3.52604	Sterimol/B3: 3.93822
Sterimol/B4: 9.66437	Sterimol/L: 16.5493

Surface and Volume Properties
Accessible surface: 630.465	Positive charged surface: 377.787	Negative charged surface: 252.678	Volume: 348.75
Hydrophobic surface: 532.36	Hydrophilic surface: 98.105

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.