MMsINC Database Search


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MMsINC code: MMs00736883

Type: Neutral
Formula: C₁₁H₁₆N₂S

SMILES:

S=C(Nc1ccccc1C)NCCC

InChI:

InChI=1/C11H16N2S/c1-3-8-12-11(14)13-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3705 kcal/mol

Physical Properties
Molecular Weight: 208.329 g/mol	logS: -3.33428	SlogP: 2.69142	Reactive groups: 0

Topological Properties
Globularity: 0.0331397	Sterimol/B1: 3.05877	Sterimol/B2: 3.15314	Sterimol/B3: 4.30186
Sterimol/B4: 4.43777	Sterimol/L: 14.613

Surface and Volume Properties
Accessible surface: 447.4	Positive charged surface: 284.232	Negative charged surface: 163.168	Volume: 217
Hydrophobic surface: 342.015	Hydrophilic surface: 105.385

Pharmacophoric Properties
Hydrogen bond donors: 2	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.