MMsINC Database Search


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MMsINC code: MMs00120376

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

S=C(N(CCO)c1cc(ccc1)C)Nc1ccccc1

InChI:

InChI=1/C16H18N2OS/c1-13-6-5-9-15(12-13)18(10-11-19)16(20)17-14-7-3-2-4-8-14/h2-9,12,19H,10-11H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.377 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -4.87102	SlogP: 3.19072	Reactive groups: 0

Topological Properties
Globularity: 0.143189	Sterimol/B1: 2.4871	Sterimol/B2: 3.22067	Sterimol/B3: 5.36835
Sterimol/B4: 7.3831	Sterimol/L: 14.3277

Surface and Volume Properties
Accessible surface: 525.59	Positive charged surface: 331.683	Negative charged surface: 193.907	Volume: 284.375
Hydrophobic surface: 443.769	Hydrophilic surface: 81.821

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.