MMsINC Database Search


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MMsINC code: MMs00532104

Type: Neutral
Formula: C₁₅H₂₀N₂S

SMILES:

S(\C(=N/CC=C)\N1CCCC1)Cc1ccccc1

InChI:

InChI=1/C15H20N2S/c1-2-10-16-15(17-11-6-7-12-17)18-13-14-8-4-3-5-9-14/h2-5,8-9H,1,6-7,10-13H2/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5289 kcal/mol

Physical Properties
Molecular Weight: 260.405 g/mol	logS: -3.61624	SlogP: 3.824	Reactive groups: 0

Topological Properties
Globularity: 0.140728	Sterimol/B1: 2.097	Sterimol/B2: 3.76613	Sterimol/B3: 3.88206
Sterimol/B4: 9.52803	Sterimol/L: 14.0651

Surface and Volume Properties
Accessible surface: 532.159	Positive charged surface: 345.709	Negative charged surface: 186.449	Volume: 272.375
Hydrophobic surface: 427.828	Hydrophilic surface: 104.331

Pharmacophoric Properties
Hydrogen bond donors: 0	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.