MMsINC Database Search


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MMsINC code: MMs00613442

Type: Neutral
Formula: C₁₄H₁₀N₂OS

SMILES:

s1c2c(nc1\N=C\c1ccc(O)cc1)cccc2

InChI:

InChI=1/C14H10N2OS/c17-11-7-5-10(6-8-11)9-15-14-16-12-3-1-2-4-13(12)18-14/h1-9,17H/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3446 kcal/mol

Physical Properties
Molecular Weight: 254.313 g/mol	logS: -4.23452	SlogP: 3.7525	Reactive groups: 0

Topological Properties
Globularity: 0.00127116	Sterimol/B1: 2.16418	Sterimol/B2: 2.21868	Sterimol/B3: 3.16437
Sterimol/B4: 4.72615	Sterimol/L: 16.6441

Surface and Volume Properties
Accessible surface: 482.58	Positive charged surface: 258.502	Negative charged surface: 224.078	Volume: 234.875
Hydrophobic surface: 369.31	Hydrophilic surface: 113.27

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.