MMsINC Database Search


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MMsINC code: MMs00912611

Type: Neutral
Formula: C₂₃H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1ccccc1C)c1c2ncccc2ccc1

InChI:

InChI=1/C23H19N3O3S/c1-16-6-2-3-9-20(16)25-23(27)18-11-13-19(14-12-18)26-30(28,29)21-10-4-7-17-8-5-15-24-22(17)21/h2-15,26H,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8671 kcal/mol

Physical Properties
Molecular Weight: 417.489 g/mol	logS: -5.76572	SlogP: 4.59632	Reactive groups: 0

Topological Properties
Globularity: 0.108176	Sterimol/B1: 2.79199	Sterimol/B2: 4.60277	Sterimol/B3: 4.91063
Sterimol/B4: 6.43071	Sterimol/L: 18.2751

Surface and Volume Properties
Accessible surface: 659.197	Positive charged surface: 363.607	Negative charged surface: 291.283	Volume: 379
Hydrophobic surface: 550.949	Hydrophilic surface: 108.248

Pharmacophoric Properties
Hydrogen bond donors: 2	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.