MMsINC Database Search


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MMsINC code: MMs00916999

Type: Neutral
Formula: C₁₆H₁₀N₂O₂S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C(O)=O

InChI:

InChI=1/C16H10N2O2S/c19-15(20)11-6-7-13-14(8-11)21-16-17-12(9-18(13)16)10-4-2-1-3-5-10/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2727 kcal/mol

Physical Properties
Molecular Weight: 294.334 g/mol	logS: -5.27734	SlogP: 3.7021	Reactive groups: 0

Topological Properties
Globularity: 1.13891e-07	Sterimol/B1: 2.18456	Sterimol/B2: 2.18544	Sterimol/B3: 3.51353
Sterimol/B4: 5.43975	Sterimol/L: 17.3645

Surface and Volume Properties
Accessible surface: 507.618	Positive charged surface: 235.986	Negative charged surface: 271.632	Volume: 264.375
Hydrophobic surface: 366.479	Hydrophilic surface: 141.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00917000
CHEMDIV-ZINC03881164