MMsINC Database Search


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MMsINC code: MMs01345476

Type: Neutral
Formula: C₁₂H₁₈N₂OS

SMILES:

S=C(Nc1ccccc1C)N(CCO)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9477 kcal/mol

Physical Properties
Molecular Weight: 238.355 g/mol	logS: -3.06092	SlogP: 2.00602	Reactive groups: 0

Topological Properties
Globularity: 0.214865	Sterimol/B1: 2.41328	Sterimol/B2: 2.54298	Sterimol/B3: 5.51152
Sterimol/B4: 6.56187	Sterimol/L: 12.613

Surface and Volume Properties
Accessible surface: 465.812	Positive charged surface: 315.602	Negative charged surface: 150.21	Volume: 241.25
Hydrophobic surface: 364.359	Hydrophilic surface: 101.453

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.