MMsINC Database Search


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MMsINC code: MMs00042717

Type: Neutral
Formula: C₁₀H₁₄N₂S

SMILES:

S=C(Nc1ccc(cc1)CCC)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1403 kcal/mol

Physical Properties
Molecular Weight: 194.302 g/mol	logS: -4.07361	SlogP: 2.29457	Reactive groups: 0

Topological Properties
Globularity: 0.0429792	Sterimol/B1: 2.47989	Sterimol/B2: 3.74631	Sterimol/B3: 3.84004
Sterimol/B4: 4.11684	Sterimol/L: 14.0027

Surface and Volume Properties
Accessible surface: 419.494	Positive charged surface: 259.94	Negative charged surface: 159.554	Volume: 195.625
Hydrophobic surface: 245.446	Hydrophilic surface: 174.048

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.