MMsINC Database Search


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MMsINC code: MMs00108860

Type: Tautomer
Formula: C₁₇H₁₆N₂S

SMILES:

S(Cc1ccccc1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C17H16N2S/c1-19-16(15-10-6-3-7-11-15)12-18-17(19)20-13-14-8-4-2-5-9-14/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3212 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -5.66933	SlogP: 5.005	Reactive groups: 0

Topological Properties
Globularity: 0.0384621	Sterimol/B1: 2.05422	Sterimol/B2: 3.22229	Sterimol/B3: 4.06903
Sterimol/B4: 5.95949	Sterimol/L: 18.1955

Surface and Volume Properties
Accessible surface: 531.801	Positive charged surface: 325.11	Negative charged surface: 206.691	Volume: 282.875
Hydrophobic surface: 479.966	Hydrophilic surface: 51.835

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

search links for this molecule:

Parent related molecule:

MMs00108859
ASINEX-ZINC00285894