MMsINC Database Search


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MMsINC code: MMs00606084

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

S=C(Nc1ccc(OCC)cc1)c1ncccc1

InChI:

InChI=1/C14H14N2OS/c1-2-17-12-8-6-11(7-9-12)16-14(18)13-5-3-4-10-15-13/h3-10H,2H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.519 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -3.8622	SlogP: 3.2679	Reactive groups: 0

Topological Properties
Globularity: 0.0186864	Sterimol/B1: 2.92272	Sterimol/B2: 3.0224	Sterimol/B3: 3.96849
Sterimol/B4: 4.06957	Sterimol/L: 17.4358

Surface and Volume Properties
Accessible surface: 501.087	Positive charged surface: 304.539	Negative charged surface: 196.548	Volume: 251
Hydrophobic surface: 386.243	Hydrophilic surface: 114.844

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.