MMsINC Database Search


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MMsINC code: MMs03206305

Type: Neutral
Formula: C₂₄H₂₀N₂O₂S

SMILES:

S(=O)(=O)(\N=C(/Nc1c2c(ccc1)cccc2)\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H20N2O2S/c1-18-14-16-21(17-15-18)29(27,28)26-24(20-9-3-2-4-10-20)25-23-13-7-11-19-8-5-6-12-22(19)23/h2-17H,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.206 kcal/mol

Physical Properties
Molecular Weight: 400.502 g/mol	logS: -7.84839	SlogP: 5.39582	Reactive groups: 0

Topological Properties
Globularity: 0.0881764	Sterimol/B1: 3.84795	Sterimol/B2: 4.03766	Sterimol/B3: 4.82923
Sterimol/B4: 7.95369	Sterimol/L: 17.3331

Surface and Volume Properties
Accessible surface: 663.134	Positive charged surface: 336.447	Negative charged surface: 318.421	Volume: 378.875
Hydrophobic surface: 607.927	Hydrophilic surface: 55.207

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.