MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02344603

Type: Neutral
Formula: C₁₂H₁₈N₂S

SMILES:

S=C(Nc1ccccc1)NCC(C)(C)C

InChI:

InChI=1/C12H18N2S/c1-12(2,3)9-13-11(15)14-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3536 kcal/mol

Physical Properties
Molecular Weight: 222.356 g/mol	logS: -3.57735	SlogP: 3.0191	Reactive groups: 0

Topological Properties
Globularity: 0.0603879	Sterimol/B1: 1.969	Sterimol/B2: 3.76658	Sterimol/B3: 3.95372
Sterimol/B4: 4.6839	Sterimol/L: 14.772

Surface and Volume Properties
Accessible surface: 463.289	Positive charged surface: 282.258	Negative charged surface: 181.032	Volume: 233
Hydrophobic surface: 332.939	Hydrophilic surface: 130.35

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.