MMsINC Database Search


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MMsINC code: MMs00933810

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cccc2)c1NCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H20N2O2S/c1-17-11-13-19(14-12-17)28(26,27)22-16-24-21-10-6-5-9-20(21)23(22)25-15-18-7-3-2-4-8-18/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)=145.107 kcal/mol

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

Topological Properties
Globularity: 0.227763	Sterimol/B1: 2.16147	Sterimol/B2: 3.51494	Sterimol/B3: 6.81159
Sterimol/B4: 9.29768	Sterimol/L: 14.9169

Surface and Volume Properties
Accessible surface: 619.49	Positive charged surface: 323.853	Negative charged surface: 290.97	Volume: 366.25
Hydrophobic surface: 547.464	Hydrophilic surface: 72.026

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.