MMsINC Database Search


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MMsINC code: MMs02035188

Type: Neutral
Formula: C₂₁H₂₀O₄S

SMILES:

S(Oc1ccc(OCc2ccccc2)cc1)(=O)(=O)c1ccc(cc1)CC

InChI:

InChI=1/C21H20O4S/c1-2-17-8-14-21(15-9-17)26(22,23)25-20-12-10-19(11-13-20)24-16-18-6-4-3-5-7-18/h3-15H,2,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3607 kcal/mol

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -6.28963	SlogP: 4.86207	Reactive groups: 0

Topological Properties
Globularity: 0.0515124	Sterimol/B1: 2.50095	Sterimol/B2: 3.17324	Sterimol/B3: 3.92456
Sterimol/B4: 8.94567	Sterimol/L: 17.7711

Surface and Volume Properties
Accessible surface: 634.831	Positive charged surface: 345.517	Negative charged surface: 289.314	Volume: 347.875
Hydrophobic surface: 531.577	Hydrophilic surface: 103.254

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.