MMsINC Database Search


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MMsINC code: MMs01060277

Type: Neutral
Formula: C₂₁H₁₈N₂O₂S

SMILES:

s1c(ccc1-n1c2c(cccc2)cc1)C(=O)Nc1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7714 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -5.85816	SlogP: 5.343	Reactive groups: 0

Topological Properties
Globularity: 0.0148804	Sterimol/B1: 2.8655	Sterimol/B2: 3.37939	Sterimol/B3: 4.68735
Sterimol/B4: 4.68782	Sterimol/L: 21.052

Surface and Volume Properties
Accessible surface: 641.702	Positive charged surface: 345.459	Negative charged surface: 290.795	Volume: 345.75
Hydrophobic surface: 552.557	Hydrophilic surface: 89.145

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.