MMsINC Database Search


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MMsINC code: MMs02617827

Type: Neutral
Formula: C₂₀H₂₂O₃S

SMILES:

S(Cc1ccccc1)c1ccccc1C(OCC(=O)C(C)(C)C)=O

InChI:

InChI=1/C20H22O3S/c1-20(2,3)18(21)13-23-19(22)16-11-7-8-12-17(16)24-14-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8996 kcal/mol

Physical Properties
Molecular Weight: 342.459 g/mol	logS: -5.49993	SlogP: 5.0173	Reactive groups: 1

Topological Properties
Globularity: 0.0488495	Sterimol/B1: 3.61855	Sterimol/B2: 3.62973	Sterimol/B3: 5.14933
Sterimol/B4: 7.09252	Sterimol/L: 17.4488

Surface and Volume Properties
Accessible surface: 623.113	Positive charged surface: 369.164	Negative charged surface: 253.95	Volume: 339.375
Hydrophobic surface: 491.412	Hydrophilic surface: 131.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.