MMsINC Database Search


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MMsINC code: MMs02039876

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cccc2)c1NCc1ccc(cc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.814 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -5.97625	SlogP: 5.25452	Reactive groups: 0

Topological Properties
Globularity: 0.144297	Sterimol/B1: 3.92059	Sterimol/B2: 4.4989	Sterimol/B3: 5.25756
Sterimol/B4: 7.50877	Sterimol/L: 15.162

Surface and Volume Properties
Accessible surface: 617.481	Positive charged surface: 328.461	Negative charged surface: 284.903	Volume: 368
Hydrophobic surface: 543.095	Hydrophilic surface: 74.386

Pharmacophoric Properties
Hydrogen bond donors: 1	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.