MMsINC Database Search


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MMsINC code: MMs03148682

Type: Neutral
Formula: C₁₅H₁₀O₅S

SMILES:

S(Oc1c2c(ccc1)C(=O)c1c(cccc1)C2=O)(=O)(=O)C

InChI:

InChI=1/C15H10O5S/c1-21(18,19)20-12-8-4-7-11-13(12)15(17)10-6-3-2-5-9(10)14(11)16/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.133 kcal/mol

Physical Properties
Molecular Weight: 302.306 g/mol	logS: -4.15847	SlogP: 1.8004	Reactive groups: 0

Topological Properties
Globularity: 0.0541592	Sterimol/B1: 2.33595	Sterimol/B2: 2.52565	Sterimol/B3: 3.84895
Sterimol/B4: 7.68615	Sterimol/L: 12.4268

Surface and Volume Properties
Accessible surface: 448.771	Positive charged surface: 207.464	Negative charged surface: 241.307	Volume: 248.625
Hydrophobic surface: 313.961	Hydrophilic surface: 134.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.