MMsINC Database Search


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MMsINC code: MMs00627756

Type: Neutral
Formula: C₁₂H₁₈N₂S

SMILES:

S=C(Nc1cc(ccc1)C)NC(CC)C

InChI:

InChI=1/C12H18N2S/c1-4-10(3)13-12(15)14-11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3,(H2,13,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5288 kcal/mol

Physical Properties
Molecular Weight: 222.356 g/mol	logS: -3.97494	SlogP: 3.07992	Reactive groups: 0

Topological Properties
Globularity: 0.0472361	Sterimol/B1: 2.19891	Sterimol/B2: 2.80093	Sterimol/B3: 3.66885
Sterimol/B4: 6.2984	Sterimol/L: 13.8279

Surface and Volume Properties
Accessible surface: 471.658	Positive charged surface: 295.084	Negative charged surface: 176.574	Volume: 232.25
Hydrophobic surface: 353.493	Hydrophilic surface: 118.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.