MMsINC Database Search


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MMsINC code: MMs00274919

Type: Neutral
Formula: C₁₀H₁₄N₂OS

SMILES:

S=C(Nc1ccccc1)NCCCO

InChI:

InChI=1/C10H14N2OS/c13-8-4-7-11-10(14)12-9-5-2-1-3-6-9/h1-3,5-6,13H,4,7-8H2,(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7558 kcal/mol

Physical Properties
Molecular Weight: 210.301 g/mol	logS: -2.64406	SlogP: 1.3554	Reactive groups: 0

Topological Properties
Globularity: 0.0246323	Sterimol/B1: 2.94996	Sterimol/B2: 3.08756	Sterimol/B3: 3.38138
Sterimol/B4: 4.33724	Sterimol/L: 15.63

Surface and Volume Properties
Accessible surface: 437.718	Positive charged surface: 285.148	Negative charged surface: 152.57	Volume: 206
Hydrophobic surface: 294.098	Hydrophilic surface: 143.62

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.