MMsINC Database Search


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MMsINC code: MMs00658248

Type: Neutral
Formula: C₂₄H₁₈N₂O₃S

SMILES:

S=C(Nc1cc2C=CC(Oc2cc1)=O)NC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H18N2O3S/c27-21-14-11-18-15-19(12-13-20(18)29-21)25-24(30)26-23(28)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-15,22H,(H2,25,26,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.308 kcal/mol

Physical Properties
Molecular Weight: 414.485 g/mol	logS: -7.90841	SlogP: 4.2639	Reactive groups: 0

Topological Properties
Globularity: 0.0627205	Sterimol/B1: 2.4271	Sterimol/B2: 3.33638	Sterimol/B3: 4.48628
Sterimol/B4: 9.15766	Sterimol/L: 17.8821

Surface and Volume Properties
Accessible surface: 676.806	Positive charged surface: 351.649	Negative charged surface: 325.158	Volume: 381.875
Hydrophobic surface: 517.414	Hydrophilic surface: 159.392

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.