MMsINC Database Search


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MMsINC code: MMs01423450

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S

SMILES:

S(Cc1ccc(cc1)C#N)C=1NC(=O)CC(C=1C#N)c1occc1

InChI:

InChI=1/C18H13N3O2S/c19-9-12-3-5-13(6-4-12)11-24-18-15(10-20)14(8-17(22)21-18)16-2-1-7-23-16/h1-7,14H,8,11H2,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6848 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -5.37437	SlogP: 3.68977	Reactive groups: 0

Topological Properties
Globularity: 0.0614064	Sterimol/B1: 3.1154	Sterimol/B2: 3.38239	Sterimol/B3: 3.76956
Sterimol/B4: 6.88756	Sterimol/L: 18.8925

Surface and Volume Properties
Accessible surface: 585.88	Positive charged surface: 286.119	Negative charged surface: 299.761	Volume: 308.5
Hydrophobic surface: 350.311	Hydrophilic surface: 235.569

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.