MMsINC Database Search


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MMsINC code: MMs02127118

Type: Neutral
Formula: C₁₈H₁₅NO₂S

SMILES:

s1cc(c2c1cccc2)/C(=N/OC(=O)c1ccc(cc1)C)/C

InChI:

InChI=1/C18H15NO2S/c1-12-7-9-14(10-8-12)18(20)21-19-13(2)16-11-22-17-6-4-3-5-15(16)17/h3-11H,1-2H3/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.11 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -5.96273	SlogP: 4.79072	Reactive groups: 0

Topological Properties
Globularity: 0.00466207	Sterimol/B1: 2.1899	Sterimol/B2: 2.51309	Sterimol/B3: 4.68767
Sterimol/B4: 5.21632	Sterimol/L: 17.2834

Surface and Volume Properties
Accessible surface: 552.489	Positive charged surface: 269.805	Negative charged surface: 277.639	Volume: 295.25
Hydrophobic surface: 505.037	Hydrophilic surface: 47.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.