MMsINC Database Search


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MMsINC code: MMs02143635

Type: Neutral
Formula: C₁₁H₁₄N₂OS

SMILES:

S=C(N)c1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C11H14N2OS/c12-11(15)9-1-3-10(4-2-9)13-5-7-14-8-6-13/h1-4H,5-8H2,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.424 kcal/mol

Physical Properties
Molecular Weight: 222.312 g/mol	logS: -2.90928	SlogP: 1.1574	Reactive groups: 0

Topological Properties
Globularity: 0.0529791	Sterimol/B1: 2.42005	Sterimol/B2: 3.0414	Sterimol/B3: 3.49344
Sterimol/B4: 5.07165	Sterimol/L: 13.2197

Surface and Volume Properties
Accessible surface: 424.721	Positive charged surface: 279.196	Negative charged surface: 145.525	Volume: 213.25
Hydrophobic surface: 270.282	Hydrophilic surface: 154.439

Pharmacophoric Properties
Hydrogen bond donors: 1	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.