MMsINC Database Search


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MMsINC code: MMs02658649

Type: Ionized
Formula: C₁₅H₉O₄S-

SMILES:

S(=O)([O-])c1ccc(cc1)C1=Cc2c(OC1=O)cccc2

InChI:

InChI=1/C15H10O4S/c16-15-13(9-11-3-1-2-4-14(11)19-15)10-5-7-12(8-6-10)20(17)18/h1-9H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6919 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -4.81956	SlogP: 2.3842	Reactive groups: 0

Topological Properties
Globularity: 0.0419657	Sterimol/B1: 2.61686	Sterimol/B2: 2.70122	Sterimol/B3: 3.35097
Sterimol/B4: 5.86388	Sterimol/L: 15.8002

Surface and Volume Properties
Accessible surface: 489.217	Positive charged surface: 234.13	Negative charged surface: 255.087	Volume: 247.375
Hydrophobic surface: 360.187	Hydrophilic surface: 129.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02658648
PUBCHEM-ZINC00338904