MMsINC Database Search


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MMsINC code: MMs02931737

Type: Neutral
Formula: C₂₁H₁₄O₄S

SMILES:

S(Oc1ccc2c(cccc2)c1C=O)(=O)(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H14O4S/c22-14-20-19-8-4-3-6-16(19)10-12-21(20)25-26(23,24)18-11-9-15-5-1-2-7-17(15)13-18/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.799 kcal/mol

Physical Properties
Molecular Weight: 362.405 g/mol	logS: -7.24408	SlogP: 4.5732	Reactive groups: 1

Topological Properties
Globularity: 0.0748392	Sterimol/B1: 3.31523	Sterimol/B2: 3.4416	Sterimol/B3: 3.56932
Sterimol/B4: 7.66959	Sterimol/L: 15.0238

Surface and Volume Properties
Accessible surface: 547.749	Positive charged surface: 258.622	Negative charged surface: 273.33	Volume: 319.25
Hydrophobic surface: 455.815	Hydrophilic surface: 91.934

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.