MMsINC Database Search


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MMsINC code: MMs02718428

Type: Neutral
Formula: C₂₁H₂₀O₄S₂

SMILES:

S(=O)(=O)(Cc1ccccc1)c1ccc(cc1CS(=O)(=O)c1ccccc1)C

InChI:

InChI=1/C21H20O4S2/c1-17-12-13-21(27(24,25)15-18-8-4-2-5-9-18)19(14-17)16-26(22,23)20-10-6-3-7-11-20/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.588 kcal/mol

Physical Properties
Molecular Weight: 400.519 g/mol	logS: -5.67598	SlogP: 4.47562	Reactive groups: 0

Topological Properties
Globularity: 0.0752512	Sterimol/B1: 2.48335	Sterimol/B2: 4.38442	Sterimol/B3: 6.0029
Sterimol/B4: 7.81345	Sterimol/L: 15.1464

Surface and Volume Properties
Accessible surface: 610.087	Positive charged surface: 312.435	Negative charged surface: 297.652	Volume: 360.125
Hydrophobic surface: 530.451	Hydrophilic surface: 79.636

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.