MMsINC Database Search


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MMsINC code: MMs00243784

Type: Neutral
Formula: C₂₁H₁₈N₂O₂S

SMILES:

S(CC(OCc1ccccc1)=O)c1nc2c(cc1C#N)c(cc(c2)C)C

InChI:

InChI=1/C21H18N2O2S/c1-14-8-15(2)18-10-17(11-22)21(23-19(18)9-14)26-13-20(24)25-12-16-6-4-3-5-7-16/h3-10H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1558 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -6.78092	SlogP: 4.82522	Reactive groups: 1

Topological Properties
Globularity: 0.0276722	Sterimol/B1: 1.969	Sterimol/B2: 3.61701	Sterimol/B3: 3.61823
Sterimol/B4: 10.8642	Sterimol/L: 18.6665

Surface and Volume Properties
Accessible surface: 663.018	Positive charged surface: 369.121	Negative charged surface: 288.587	Volume: 350.875
Hydrophobic surface: 500.634	Hydrophilic surface: 162.384

Pharmacophoric Properties
Hydrogen bond donors: 0	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.