MMsINC Database Search


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MMsINC code: MMs00703894

Type: Neutral
Formula: C₁₂H₁₈N₂S

SMILES:

S=C(Nc1ccc(cc1)C)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6825 kcal/mol

Physical Properties
Molecular Weight: 222.356 g/mol	logS: -4.16295	SlogP: 3.08152	Reactive groups: 0

Topological Properties
Globularity: 0.0228537	Sterimol/B1: 2.81551	Sterimol/B2: 2.81732	Sterimol/B3: 3.79131
Sterimol/B4: 3.93845	Sterimol/L: 16.9485

Surface and Volume Properties
Accessible surface: 482.34	Positive charged surface: 318.051	Negative charged surface: 164.289	Volume: 233.125
Hydrophobic surface: 369.523	Hydrophilic surface: 112.817

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.