MMsINC Database Search


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MMsINC code: MMs00611082

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=O)c2ccoc2C)cc1)C

InChI:

InChI=1/C20H16N2O2S/c1-12-3-8-17-18(11-12)25-20(22-17)14-4-6-15(7-5-14)21-19(23)16-9-10-24-13(16)2/h3-11H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0079 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -7.1116	SlogP: 5.42544	Reactive groups: 0

Topological Properties
Globularity: 0.00981212	Sterimol/B1: 2.76382	Sterimol/B2: 2.87293	Sterimol/B3: 3.4361
Sterimol/B4: 5.09393	Sterimol/L: 20.4315

Surface and Volume Properties
Accessible surface: 613.426	Positive charged surface: 316.882	Negative charged surface: 296.544	Volume: 324.625
Hydrophobic surface: 545.149	Hydrophilic surface: 68.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.