MMsINC Database Search


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MMsINC code: MMs01032235

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C)C1=Nc2ncccc2C(=O)N1c1ccccc1

InChI:

InChI=1/C22H18N4O2S/c1-15-7-5-8-16(13-15)24-19(27)14-29-22-25-20-18(11-6-12-23-20)21(28)26(22)17-9-3-2-4-10-17/h2-13H,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.729 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -6.48063	SlogP: 4.40982	Reactive groups: 0

Topological Properties
Globularity: 0.0386738	Sterimol/B1: 3.07593	Sterimol/B2: 4.30089	Sterimol/B3: 5.90141
Sterimol/B4: 8.22554	Sterimol/L: 18.0961

Surface and Volume Properties
Accessible surface: 682.607	Positive charged surface: 410.32	Negative charged surface: 272.287	Volume: 371.375
Hydrophobic surface: 555.358	Hydrophilic surface: 127.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.