MMsINC Database Search


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MMsINC code: MMs02118449

Type: Neutral
Formula: C₁₉H₁₆N₂OS

SMILES:

s1c(cnc1Oc1ccc(cc1)C)Cn1c2c(cccc2)cc1

InChI:

InChI=1/C19H16N2OS/c1-14-6-8-16(9-7-14)22-19-20-12-17(23-19)13-21-11-10-15-4-2-3-5-18(15)21/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4114 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -5.21761	SlogP: 5.51322	Reactive groups: 0

Topological Properties
Globularity: 0.0848476	Sterimol/B1: 3.45622	Sterimol/B2: 4.2621	Sterimol/B3: 4.47154
Sterimol/B4: 4.95429	Sterimol/L: 17.1557

Surface and Volume Properties
Accessible surface: 577.722	Positive charged surface: 326.017	Negative charged surface: 246.358	Volume: 311.375
Hydrophobic surface: 539.574	Hydrophilic surface: 38.148

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.