MMsINC Database Search


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MMsINC code: MMs02732897

Type: Neutral
Formula: C₁₈H₁₄O₄S₂

SMILES:

s1cccc1-c1cc(C(OC)=O)c(cc1C(OC)=O)-c1sccc1

InChI:

InChI=1/C18H14O4S2/c1-21-17(19)13-9-12(16-6-4-8-24-16)14(18(20)22-2)10-11(13)15-5-3-7-23-15/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0084 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -6.2462	SlogP: 4.7168	Reactive groups: 0

Topological Properties
Globularity: 0.0522422	Sterimol/B1: 2.43438	Sterimol/B2: 2.87019	Sterimol/B3: 3.77183
Sterimol/B4: 9.68431	Sterimol/L: 14.7898

Surface and Volume Properties
Accessible surface: 587.05	Positive charged surface: 354.8	Negative charged surface: 232.251	Volume: 318.875
Hydrophobic surface: 538.233	Hydrophilic surface: 48.817

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.