MMsINC Database Search


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MMsINC code: MMs02293882

Type: Neutral
Formula: C₁₄H₁₂N₂OS

SMILES:

s1c2cc(O)ccc2nc1-c1cc(C)c(N)cc1

InChI:

InChI=1/C14H12N2OS/c1-8-6-9(2-4-11(8)15)14-16-12-5-3-10(17)7-13(12)18-14/h2-7,17H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.587 kcal/mol

Physical Properties
Molecular Weight: 256.329 g/mol	logS: -4.27505	SlogP: 3.55952	Reactive groups: 0

Topological Properties
Globularity: 0.00483295	Sterimol/B1: 2.09569	Sterimol/B2: 2.25951	Sterimol/B3: 2.50734
Sterimol/B4: 6.12499	Sterimol/L: 15.4543

Surface and Volume Properties
Accessible surface: 472.004	Positive charged surface: 270.898	Negative charged surface: 201.107	Volume: 238.875
Hydrophobic surface: 346.192	Hydrophilic surface: 125.812

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.