MMsINC Database Search


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MMsINC code: MMs02141474

Type: Neutral
Formula: C₁₆H₁₃NO₂S₂

SMILES:

s1c(C(=O)C)c(-c2ccccc2)c(C#N)c1SCC(=O)C

InChI:

InChI=1/C16H13NO2S2/c1-10(18)9-20-16-13(8-17)14(15(21-16)11(2)19)12-6-4-3-5-7-12/h3-7H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9519 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -5.9525	SlogP: 4.17048	Reactive groups: 1

Topological Properties
Globularity: 0.046473	Sterimol/B1: 3.3369	Sterimol/B2: 3.35461	Sterimol/B3: 5.40938
Sterimol/B4: 5.96284	Sterimol/L: 16.5994

Surface and Volume Properties
Accessible surface: 542.977	Positive charged surface: 280.314	Negative charged surface: 262.663	Volume: 286.375
Hydrophobic surface: 392.049	Hydrophilic surface: 150.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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.