MMsINC Database Search


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MMsINC code: MMs03722434

Type: Neutral
Formula: C₁₄H₁₂N₂OS

SMILES:

s1cccc1-c1nc(-c2ccccc2)c(n1O)C

InChI:

InChI=1/C14H12N2OS/c1-10-13(11-6-3-2-4-7-11)15-14(16(10)17)12-8-5-9-18-12/h2-9,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1806 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -4.62034	SlogP: 3.82432	Reactive groups: 0

Topological Properties
Globularity: 0.0234627	Sterimol/B1: 2.13499	Sterimol/B2: 2.21771	Sterimol/B3: 3.2423
Sterimol/B4: 7.20773	Sterimol/L: 15.091

Surface and Volume Properties
Accessible surface: 472.034	Positive charged surface: 246.393	Negative charged surface: 225.641	Volume: 243.75
Hydrophobic surface: 418.609	Hydrophilic surface: 53.425

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03722435
PUBCHEM-ZINC06420588