MMsINC Database Search


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MMsINC code: MMs02626639

Type: Neutral
Formula: C₁₄H₁₂O₅S

SMILES:

S1(=O)(=O)c2c(Oc3c1cccc3)cccc2C(O)CO

InChI:

InChI=1/C14H12O5S/c15-8-10(16)9-4-3-6-12-14(9)20(17,18)13-7-2-1-5-11(13)19-12/h1-7,10,15-16H,8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6985 kcal/mol

Physical Properties
Molecular Weight: 292.311 g/mol	logS: -3.46686	SlogP: 1.7463	Reactive groups: 0

Topological Properties
Globularity: 0.0532021	Sterimol/B1: 3.10154	Sterimol/B2: 3.19904	Sterimol/B3: 4.46091
Sterimol/B4: 5.29561	Sterimol/L: 12.9158

Surface and Volume Properties
Accessible surface: 462.046	Positive charged surface: 239.498	Negative charged surface: 222.548	Volume: 244.5
Hydrophobic surface: 321.55	Hydrophilic surface: 140.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.