MMsINC Database Search


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MMsINC code: MMs00184163

Type: Neutral
Formula: C₂₂H₁₈N₂O₂S

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=O)c2cc(OC)ccc2)cc1)C

InChI:

InChI=1/C22H18N2O2S/c1-14-6-11-19-20(12-14)27-22(24-19)15-7-9-17(10-8-15)23-21(25)16-4-3-5-18(13-16)26-2/h3-13H,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.331 kcal/mol

Physical Properties
Molecular Weight: 374.464 g/mol	logS: -7.24994	SlogP: 5.53262	Reactive groups: 0

Topological Properties
Globularity: 0.00687079	Sterimol/B1: 2.39053	Sterimol/B2: 2.90744	Sterimol/B3: 4.07001
Sterimol/B4: 4.53731	Sterimol/L: 22.5026

Surface and Volume Properties
Accessible surface: 656.62	Positive charged surface: 378.151	Negative charged surface: 278.47	Volume: 354.75
Hydrophobic surface: 583.334	Hydrophilic surface: 73.286

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.