MMsINC Database Search


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MMsINC code: MMs00607224

Type: Neutral
Formula: C₁₂H₁₈N₂S

SMILES:

S=C(Nc1ccccc1C)NC(CC)C

InChI:

InChI=1/C12H18N2S/c1-4-10(3)13-12(15)14-11-8-6-5-7-9(11)2/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)=62.1588 kcal/mol

Physical Properties
Molecular Weight: 222.356 g/mol	logS: -3.66149	SlogP: 3.07992	Reactive groups: 0

Topological Properties
Globularity: 0.109702	Sterimol/B1: 2.11247	Sterimol/B2: 3.50609	Sterimol/B3: 5.23826
Sterimol/B4: 5.25305	Sterimol/L: 13.3038

Surface and Volume Properties
Accessible surface: 463.915	Positive charged surface: 288.236	Negative charged surface: 175.679	Volume: 233.875
Hydrophobic surface: 357.546	Hydrophilic surface: 106.369

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.