MMsINC Database Search


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MMsINC code: MMs02814316

Type: Neutral
Formula: C₁₀H₁₄N₂OS

SMILES:

S=C(Nc1ccc(cc1)C)NCCO

InChI:

InChI=1/C10H14N2OS/c1-8-2-4-9(5-3-8)12-10(14)11-6-7-13/h2-5,13H,6-7H2,1H3,(H2,11,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9768 kcal/mol

Physical Properties
Molecular Weight: 210.301 g/mol	logS: -2.91621	SlogP: 1.27372	Reactive groups: 0

Topological Properties
Globularity: 0.0330822	Sterimol/B1: 3.02124	Sterimol/B2: 3.21793	Sterimol/B3: 3.34128
Sterimol/B4: 4.48716	Sterimol/L: 14.4744

Surface and Volume Properties
Accessible surface: 439.53	Positive charged surface: 287.996	Negative charged surface: 151.533	Volume: 204.75
Hydrophobic surface: 299.005	Hydrophilic surface: 140.525

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.