MMsINC Database Search


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MMsINC code: MMs01362199

Type: Neutral
Formula: C₁₂H₁₈N₂OS

SMILES:

S=C(Nc1cc(ccc1)C)N(CCO)CC

InChI:

InChI=1/C12H18N2OS/c1-3-14(7-8-15)12(16)13-11-6-4-5-10(2)9-11/h4-6,9,15H,3,7-8H2,1-2H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1138 kcal/mol

Physical Properties
Molecular Weight: 238.355 g/mol	logS: -3.37437	SlogP: 2.00602	Reactive groups: 0

Topological Properties
Globularity: 0.169996	Sterimol/B1: 2.39851	Sterimol/B2: 2.48946	Sterimol/B3: 5.23243
Sterimol/B4: 6.22673	Sterimol/L: 12.4483

Surface and Volume Properties
Accessible surface: 467.278	Positive charged surface: 318.688	Negative charged surface: 148.59	Volume: 240
Hydrophobic surface: 363.585	Hydrophilic surface: 103.693

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.