MMsINC Database Search


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MMsINC code: MMs03807258

Type: Neutral
Formula: C₁₀H₁₄N₂OS

SMILES:

SC(OCC(N)Cc1ccccc1)=N

InChI:

InChI=1/C10H14N2OS/c11-9(7-13-10(12)14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4327 kcal/mol

Physical Properties
Molecular Weight: 210.301 g/mol	logS: -2.76462	SlogP: 1.43754	Reactive groups: 0

Topological Properties
Globularity: 0.0656316	Sterimol/B1: 3.48488	Sterimol/B2: 3.59634	Sterimol/B3: 3.59724
Sterimol/B4: 3.68246	Sterimol/L: 14.821

Surface and Volume Properties
Accessible surface: 436.934	Positive charged surface: 247.467	Negative charged surface: 189.467	Volume: 209.5
Hydrophobic surface: 271.216	Hydrophilic surface: 165.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03807259
PUBCHEM-ZINC06580743