MMsINC Database Search


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MMsINC code: MMs02121311

Type: Neutral
Formula: C₁₆H₁₈N₂S

SMILES:

S(\C(=N/c1ccccc1)\NCc1ccc(cc1)C)C

InChI:

InChI=1/C16H18N2S/c1-13-8-10-14(11-9-13)12-17-16(19-2)18-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8586 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -4.9714	SlogP: 4.40172	Reactive groups: 0

Topological Properties
Globularity: 0.119403	Sterimol/B1: 3.59411	Sterimol/B2: 3.67261	Sterimol/B3: 5.65089
Sterimol/B4: 5.81898	Sterimol/L: 14.0622

Surface and Volume Properties
Accessible surface: 550.114	Positive charged surface: 322.294	Negative charged surface: 227.821	Volume: 280.125
Hydrophobic surface: 502.802	Hydrophilic surface: 47.312

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.