MMsINC Database Search


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MMsINC code: MMs00983217

Type: Neutral
Formula: C₂₂H₁₇NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)n1c2c(cc1C)cccc2)cccc3C

InChI:

InChI=1/C22H17NO2S/c1-13-6-5-9-18-20(13)21-16(12-25-18)11-19(26-21)22(24)23-14(2)10-15-7-3-4-8-17(15)23/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.817 kcal/mol

Physical Properties
Molecular Weight: 359.449 g/mol	logS: -6.88594	SlogP: 5.83394	Reactive groups: 0

Topological Properties
Globularity: 0.170581	Sterimol/B1: 2.39897	Sterimol/B2: 4.06299	Sterimol/B3: 6.04651
Sterimol/B4: 7.14592	Sterimol/L: 15.4048

Surface and Volume Properties
Accessible surface: 594.295	Positive charged surface: 324.222	Negative charged surface: 265.239	Volume: 337.25
Hydrophobic surface: 538.061	Hydrophilic surface: 56.234

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.