MMsINC Database Search


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MMsINC code: MMs02138935

Type: Neutral
Formula: C₁₂H₉NO₃S

SMILES:

s1cccc1C(O\N=C(\O)/c1ccccc1)=O

InChI:

InChI=1/C12H9NO3S/c14-11(9-5-2-1-3-6-9)13-16-12(15)10-7-4-8-17-10/h1-8H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3872 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -3.45218	SlogP: 2.8247	Reactive groups: 0

Topological Properties
Globularity: 1.59519e-07	Sterimol/B1: 2.17972	Sterimol/B2: 2.19028	Sterimol/B3: 3.4538
Sterimol/B4: 4.49791	Sterimol/L: 15.739

Surface and Volume Properties
Accessible surface: 463.75	Positive charged surface: 210.314	Negative charged surface: 253.436	Volume: 217.875
Hydrophobic surface: 365.838	Hydrophilic surface: 97.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.