MMsINC Database Search


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MMsINC code: MMs03674531

Type: Neutral
Formula: C₁₅H₁₁NO₂S

SMILES:

s1cccc1C(=O)C(\C=C/c1ccc(O)cc1)C#N

InChI:

InChI=1/C15H11NO2S/c16-10-12(15(18)14-2-1-9-19-14)6-3-11-4-7-13(17)8-5-11/h1-9,12,17H/b6-3-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3952 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -3.85553	SlogP: 3.48958	Reactive groups: 0

Topological Properties
Globularity: 0.164907	Sterimol/B1: 3.18655	Sterimol/B2: 3.37043	Sterimol/B3: 5.67793
Sterimol/B4: 6.43283	Sterimol/L: 12.8597

Surface and Volume Properties
Accessible surface: 481.743	Positive charged surface: 219.137	Negative charged surface: 262.607	Volume: 250.375
Hydrophobic surface: 335.602	Hydrophilic surface: 146.141

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