MMsINC Database Search


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MMsINC code: MMs00664307

Type: Neutral
Formula: C₂₃H₁₈N₂O₂S

SMILES:

S=C(Nc1ccccc1-c1ccccc1)Nc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C23H18N2O2S/c1-15-13-22(26)27-21-14-17(11-12-18(15)21)24-23(28)25-20-10-6-5-9-19(20)16-7-3-2-4-8-16/h2-14H,1H3,(H2,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.46 kcal/mol

Physical Properties
Molecular Weight: 386.475 g/mol	logS: -8.61159	SlogP: 5.4848	Reactive groups: 0

Topological Properties
Globularity: 0.023787	Sterimol/B1: 2.39066	Sterimol/B2: 3.50512	Sterimol/B3: 4.2527
Sterimol/B4: 7.59963	Sterimol/L: 17.458

Surface and Volume Properties
Accessible surface: 626.594	Positive charged surface: 329.871	Negative charged surface: 292.378	Volume: 365.125
Hydrophobic surface: 496.786	Hydrophilic surface: 129.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.