MMsINC Database Search


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MMsINC code: MMs02014368

Type: Neutral
Formula: C₁₀H₁₄N₂S

SMILES:

S\C(=N\c1ccc(cc1)C)\NCC

InChI:

InChI=1/C10H14N2S/c1-3-11-10(13)12-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6746 kcal/mol

Physical Properties
Molecular Weight: 194.302 g/mol	logS: -3.52729	SlogP: 2.52182	Reactive groups: 0

Topological Properties
Globularity: 0.0412729	Sterimol/B1: 2.70731	Sterimol/B2: 3.54199	Sterimol/B3: 3.66139
Sterimol/B4: 3.99841	Sterimol/L: 14.4237

Surface and Volume Properties
Accessible surface: 422.953	Positive charged surface: 262.498	Negative charged surface: 160.455	Volume: 197.125
Hydrophobic surface: 312.487	Hydrophilic surface: 110.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.