MMsINC Database Search


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MMsINC code: MMs01318294

Type: Neutral
Formula: C₁₉H₁₄N₂OS

SMILES:

s1cc(nc1-c1cccnc1)-c1cc2c(cc(OC)cc2)cc1

InChI:

InChI=1/C19H14N2OS/c1-22-17-7-6-13-9-15(5-4-14(13)10-17)18-12-23-19(21-18)16-3-2-8-20-11-16/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.075 kcal/mol

Physical Properties
Molecular Weight: 318.4 g/mol	logS: -6.00547	SlogP: 5.0339	Reactive groups: 0

Topological Properties
Globularity: 0.00210113	Sterimol/B1: 2.37467	Sterimol/B2: 2.37543	Sterimol/B3: 2.85245
Sterimol/B4: 6.84076	Sterimol/L: 18.6586

Surface and Volume Properties
Accessible surface: 559.344	Positive charged surface: 327.014	Negative charged surface: 221.259	Volume: 303.75
Hydrophobic surface: 520.795	Hydrophilic surface: 38.549

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.