MMsINC Database Search


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MMsINC code: MMs03462906

Type: Neutral
Formula: C₂₅H₃₀O₃S

SMILES:

S(C=1C(=O)CC(OC=1O)(CCC(C)C)c1ccccc1)c1ccccc1C(C)C

InChI:

InChI=1/C25H30O3S/c1-17(2)14-15-25(19-10-6-5-7-11-19)16-21(26)23(24(27)28-25)29-22-13-9-8-12-20(22)18(3)4/h5-13,17-18,27H,14-16H2,1-4H3/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.832 kcal/mol

Physical Properties
Molecular Weight: 410.578 g/mol	logS: -8.12411	SlogP: 7.2618	Reactive groups: 1

Topological Properties
Globularity: 0.0677727	Sterimol/B1: 2.68505	Sterimol/B2: 3.47214	Sterimol/B3: 4.36253
Sterimol/B4: 8.91493	Sterimol/L: 16.476

Surface and Volume Properties
Accessible surface: 687.876	Positive charged surface: 414.693	Negative charged surface: 273.183	Volume: 414
Hydrophobic surface: 531.079	Hydrophilic surface: 156.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.