MMsINC Database Search


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MMsINC code: MMs03451625

Type: Neutral
Formula: C₁₅H₁₂N₂OS

SMILES:

S(c1c2ncccc2c(N)cc1)c1ccc(O)cc1

InChI:

InChI=1/C15H12N2OS/c16-13-7-8-14(15-12(13)2-1-9-17-15)19-11-5-3-10(18)4-6-11/h1-9,18H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2793 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -4.17761	SlogP: 3.6738	Reactive groups: 0

Topological Properties
Globularity: 0.0622045	Sterimol/B1: 3.52997	Sterimol/B2: 3.62462	Sterimol/B3: 3.74066
Sterimol/B4: 6.19471	Sterimol/L: 15.0305

Surface and Volume Properties
Accessible surface: 479.434	Positive charged surface: 284.175	Negative charged surface: 189.723	Volume: 248.625
Hydrophobic surface: 328.872	Hydrophilic surface: 150.562

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.