MMsINC Database Search


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MMsINC code: MMs00609410

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

S=C(Nc1cc(ccc1O)C)Nc1ccccc1

InChI:

InChI=1/C14H14N2OS/c1-10-7-8-13(17)12(9-10)16-14(18)15-11-5-3-2-4-6-11/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)=118.23 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -4.58066	SlogP: 3.50952	Reactive groups: 0

Topological Properties
Globularity: 0.0767964	Sterimol/B1: 2.11576	Sterimol/B2: 3.02254	Sterimol/B3: 4.45623
Sterimol/B4: 7.31915	Sterimol/L: 14.3807

Surface and Volume Properties
Accessible surface: 482.62	Positive charged surface: 281.41	Negative charged surface: 201.211	Volume: 248.5
Hydrophobic surface: 359.828	Hydrophilic surface: 122.792

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.