MMsINC Database Search


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MMsINC code: MMs00173708

Type: Neutral
Formula: C₂₂H₁₈N₂O₃S

SMILES:

s1cccc1C(=O)c1c2c(n(c1)CC(=O)Nc1cc(OC)ccc1)cccc2

InChI:

InChI=1/C22H18N2O3S/c1-27-16-7-4-6-15(12-16)23-21(25)14-24-13-18(17-8-2-3-9-19(17)24)22(26)20-10-5-11-28-20/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.669 kcal/mol

Physical Properties
Molecular Weight: 390.463 g/mol	logS: -5.49508	SlogP: 4.8475	Reactive groups: 0

Topological Properties
Globularity: 0.0677704	Sterimol/B1: 3.02507	Sterimol/B2: 4.61495	Sterimol/B3: 5.99364
Sterimol/B4: 7.30166	Sterimol/L: 18.286

Surface and Volume Properties
Accessible surface: 659.255	Positive charged surface: 365.705	Negative charged surface: 288.023	Volume: 360.75
Hydrophobic surface: 574.888	Hydrophilic surface: 84.367

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.