MMsINC Database Search


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MMsINC code: MMs01834250

Type: Neutral
Formula: C₁₅H₁₀O₅S

SMILES:

s1cccc1\C=C\1/Oc2c(ccc(OCC(O)=O)c2)C/1=O

InChI:

InChI=1/C15H10O5S/c16-14(17)8-19-9-3-4-11-12(6-9)20-13(15(11)18)7-10-2-1-5-21-10/h1-7H,8H2,(H,16,17)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9046 kcal/mol

Physical Properties
Molecular Weight: 302.306 g/mol	logS: -4.40138	SlogP: 2.8277	Reactive groups: 1

Topological Properties
Globularity: 0.00279516	Sterimol/B1: 2.37373	Sterimol/B2: 2.3764	Sterimol/B3: 3.5103
Sterimol/B4: 6.45971	Sterimol/L: 17.6759

Surface and Volume Properties
Accessible surface: 519.765	Positive charged surface: 261.62	Negative charged surface: 258.145	Volume: 256.125
Hydrophobic surface: 361.433	Hydrophilic surface: 158.332

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01834251
IBS-ZINC02330350