MMsINC Database Search


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MMsINC code: MMs03241913

Type: Neutral
Formula: C₁₁H₁₆N₂OS

SMILES:

S=C(Nc1ccccc1)NCCCCO

InChI:

InChI=1/C11H16N2OS/c14-9-5-4-8-12-11(15)13-10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2565 kcal/mol

Physical Properties
Molecular Weight: 224.328 g/mol	logS: -2.84583	SlogP: 1.7455	Reactive groups: 0

Topological Properties
Globularity: 0.021721	Sterimol/B1: 2.86526	Sterimol/B2: 3.12471	Sterimol/B3: 3.388
Sterimol/B4: 4.3109	Sterimol/L: 16.9009

Surface and Volume Properties
Accessible surface: 468.756	Positive charged surface: 312.509	Negative charged surface: 156.247	Volume: 222.75
Hydrophobic surface: 324.606	Hydrophilic surface: 144.15

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.