MMsINC Database Search


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MMsINC code: MMs00527580

Type: Neutral
Formula: C₁₇H₂₀N₂S

SMILES:

S=C(N(Cc1ccccc1)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H20N2S/c1-18(2)16-11-9-15(10-12-16)17(20)19(3)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.844 kcal/mol

Physical Properties
Molecular Weight: 284.427 g/mol	logS: -4.59223	SlogP: 3.8265	Reactive groups: 0

Topological Properties
Globularity: 0.0346575	Sterimol/B1: 2.90845	Sterimol/B2: 2.98799	Sterimol/B3: 4.50668
Sterimol/B4: 5.84286	Sterimol/L: 16.5762

Surface and Volume Properties
Accessible surface: 533.38	Positive charged surface: 363.706	Negative charged surface: 169.673	Volume: 298.25
Hydrophobic surface: 479.787	Hydrophilic surface: 53.593

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.