MMsINC Database Search


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MMsINC code: MMs00145094

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S(CCc1ccccc1)C1=Nc2c(cccc2)C(=O)N1c1ccc(OC)cc1

InChI:

InChI=1/C23H20N2O2S/c1-27-19-13-11-18(12-14-19)25-22(26)20-9-5-6-10-21(20)24-23(25)28-16-15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.146 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -6.83691	SlogP: 5.31897	Reactive groups: 0

Topological Properties
Globularity: 0.0758702	Sterimol/B1: 2.27257	Sterimol/B2: 3.11577	Sterimol/B3: 4.70691
Sterimol/B4: 11.7841	Sterimol/L: 17.4868

Surface and Volume Properties
Accessible surface: 680.414	Positive charged surface: 415.829	Negative charged surface: 264.584	Volume: 375.625
Hydrophobic surface: 612.649	Hydrophilic surface: 67.765

Pharmacophoric Properties
Hydrogen bond donors: 0	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.