MMsINC Database Search


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MMsINC code: MMs02349376

Type: Neutral
Formula: C₂₁H₁₈O₃S

SMILES:

S(Oc1ccc(cc1)-c1ccccc1)(=O)(=O)C1CC1c1ccccc1

InChI:

InChI=1/C21H18O3S/c22-25(23,21-15-20(21)18-9-5-2-6-10-18)24-19-13-11-17(12-14-19)16-7-3-1-4-8-16/h1-14,20-21H,15H2/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.865 kcal/mol

Physical Properties
Molecular Weight: 350.438 g/mol	logS: -6.13927	SlogP: 4.6183	Reactive groups: 0

Topological Properties
Globularity: 0.0347646	Sterimol/B1: 2.54744	Sterimol/B2: 3.19678	Sterimol/B3: 3.99323
Sterimol/B4: 7.16002	Sterimol/L: 18.1013

Surface and Volume Properties
Accessible surface: 598.568	Positive charged surface: 274.881	Negative charged surface: 313.154	Volume: 331.625
Hydrophobic surface: 515.191	Hydrophilic surface: 83.377

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.