MMsINC Database Search


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MMsINC code: MMs02167100

Type: Neutral
Formula: C₁₉H₁₉N₃OS₂

SMILES:

s1cccc1-c1nc(SCC(=O)Nc2ccc(cc2)C(C)C)ncc1

InChI:

InChI=1/C19H19N3OS2/c1-13(2)14-5-7-15(8-6-14)21-18(23)12-25-19-20-10-9-16(22-19)17-4-3-11-24-17/h3-11,13H,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8248 kcal/mol

Physical Properties
Molecular Weight: 369.513 g/mol	logS: -7.4294	SlogP: 5.0593	Reactive groups: 0

Topological Properties
Globularity: 0.0153595	Sterimol/B1: 2.49609	Sterimol/B2: 4.16151	Sterimol/B3: 4.78682
Sterimol/B4: 4.89124	Sterimol/L: 22.3358

Surface and Volume Properties
Accessible surface: 659.809	Positive charged surface: 377.793	Negative charged surface: 282.016	Volume: 345.75
Hydrophobic surface: 511.601	Hydrophilic surface: 148.208

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.