MMsINC Database Search


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MMsINC code: MMs01672814

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

s1cccc1C(=O)CCC(OCc1ccccc1C#N)=O

InChI:

InChI=1/C16H13NO3S/c17-10-12-4-1-2-5-13(12)11-20-16(19)8-7-14(18)15-6-3-9-21-15/h1-6,9H,7-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1776 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -3.7873	SlogP: 3.59248	Reactive groups: 1

Topological Properties
Globularity: 0.00632877	Sterimol/B1: 2.37315	Sterimol/B2: 2.37773	Sterimol/B3: 2.56437
Sterimol/B4: 7.2815	Sterimol/L: 18.2507

Surface and Volume Properties
Accessible surface: 555.264	Positive charged surface: 272.056	Negative charged surface: 283.208	Volume: 279.75
Hydrophobic surface: 417.263	Hydrophilic surface: 138.001

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.