MMsINC Database Search


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MMsINC code: MMs01705710

Type: Neutral
Formula: C₁₄H₁₁NO₂S

SMILES:

s1ccc(-c2ccc(cc2)C)c1C(OCC#N)=O

InChI:

InChI=1/C14H11NO2S/c1-10-2-4-11(5-3-10)12-6-9-18-13(12)14(16)17-8-7-15/h2-6,9H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6931 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -4.85095	SlogP: 3.4039	Reactive groups: 0

Topological Properties
Globularity: 0.0619185	Sterimol/B1: 2.84371	Sterimol/B2: 2.93927	Sterimol/B3: 3.12259
Sterimol/B4: 7.70901	Sterimol/L: 14.6337

Surface and Volume Properties
Accessible surface: 481.455	Positive charged surface: 249.462	Negative charged surface: 231.993	Volume: 241
Hydrophobic surface: 364.352	Hydrophilic surface: 117.103

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.