MMsINC Database Search


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MMsINC code: MMs00635700

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

S=C(Nc1ccccc1C)Nc1ccc(O)cc1

InChI:

InChI=1/C14H14N2OS/c1-10-4-2-3-5-13(10)16-14(18)15-11-6-8-12(17)9-7-11/h2-9,17H,1H3,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.778 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -4.26721	SlogP: 3.50952	Reactive groups: 0

Topological Properties
Globularity: 0.0757847	Sterimol/B1: 2.12455	Sterimol/B2: 3.03955	Sterimol/B3: 4.29898
Sterimol/B4: 6.59435	Sterimol/L: 14.9554

Surface and Volume Properties
Accessible surface: 481.034	Positive charged surface: 277.358	Negative charged surface: 203.676	Volume: 246.875
Hydrophobic surface: 357.328	Hydrophilic surface: 123.706

Pharmacophoric Properties
Hydrogen bond donors: 3	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.