MMsINC Database Search


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MMsINC code: MMs00052901

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

S=C(Nc1ccc(OCc2ccccc2)cc1)N

InChI:

InChI=1/C14H14N2OS/c15-14(18)16-12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.919 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -4.38753	SlogP: 3.1875	Reactive groups: 0

Topological Properties
Globularity: 0.0484587	Sterimol/B1: 3.22731	Sterimol/B2: 3.56346	Sterimol/B3: 3.93334
Sterimol/B4: 3.98898	Sterimol/L: 17.0214

Surface and Volume Properties
Accessible surface: 501.837	Positive charged surface: 280.537	Negative charged surface: 221.3	Volume: 249.75
Hydrophobic surface: 343.607	Hydrophilic surface: 158.23

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.