MMsINC Database Search


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MMsINC code: MMs01981498

Type: Neutral
Formula: C₂₁H₁₆N₂O₂S

SMILES:

s1c2c(nc1-c1ccccc1NC(=O)c1cc(OC)ccc1)cccc2

InChI:

InChI=1/C21H16N2O2S/c1-25-15-8-6-7-14(13-15)20(24)22-17-10-3-2-9-16(17)21-23-18-11-4-5-12-19(18)26-21/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.121 kcal/mol

Physical Properties
Molecular Weight: 360.437 g/mol	logS: -6.77602	SlogP: 5.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0283401	Sterimol/B1: 2.09852	Sterimol/B2: 4.01724	Sterimol/B3: 5.54257
Sterimol/B4: 8.24822	Sterimol/L: 16.7978

Surface and Volume Properties
Accessible surface: 612.075	Positive charged surface: 359.268	Negative charged surface: 252.807	Volume: 336.125
Hydrophobic surface: 545.316	Hydrophilic surface: 66.759

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.