MMsINC Database Search


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MMsINC code: MMs02314649

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

S=C(Nc1ccccc1C)Nc1ccccc1O

InChI:

InChI=1/C14H14N2OS/c1-10-6-2-3-7-11(10)15-14(18)16-12-8-4-5-9-13(12)17/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)=132.02 kcal/mol

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

Topological Properties
Globularity: 0.0864454	Sterimol/B1: 2.22655	Sterimol/B2: 2.7577	Sterimol/B3: 4.70414
Sterimol/B4: 6.35102	Sterimol/L: 14.3241

Surface and Volume Properties
Accessible surface: 480.031	Positive charged surface: 275.497	Negative charged surface: 204.533	Volume: 245.75
Hydrophobic surface: 363.724	Hydrophilic surface: 116.307

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.