MMsINC Database Search


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MMsINC code: MMs00873373

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(CCC)C=1NC(=O)C(C#N)C(C=1C#N)c1ccccc1OCC

InChI:

InChI=1/C18H19N3O2S/c1-3-9-24-18-14(11-20)16(13(10-19)17(22)21-18)12-7-5-6-8-15(12)23-4-2/h5-8,13,16H,3-4,9H2,1-2H3,(H,21,22)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7686 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -4.66247	SlogP: 3.31687	Reactive groups: 0

Topological Properties
Globularity: 0.107951	Sterimol/B1: 4.21391	Sterimol/B2: 5.22473	Sterimol/B3: 5.27656
Sterimol/B4: 5.66654	Sterimol/L: 17.2241

Surface and Volume Properties
Accessible surface: 604.866	Positive charged surface: 339.798	Negative charged surface: 265.068	Volume: 327.625
Hydrophobic surface: 356.289	Hydrophilic surface: 248.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.