MMsINC Database Search


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MMsINC code: MMs01171467

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

s1c2n(C\C=C/C)c(cc2cc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H20N2OS/c1-2-3-12-21-17(14-16-10-13-23-19(16)21)18(22)20-11-9-15-7-5-4-6-8-15/h2-8,10,13-14H,9,11-12H2,1H3,(H,20,22)/b3-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4926 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -4.94209	SlogP: 4.51777	Reactive groups: 0

Topological Properties
Globularity: 0.0443898	Sterimol/B1: 2.16948	Sterimol/B2: 3.37524	Sterimol/B3: 3.84295
Sterimol/B4: 8.74678	Sterimol/L: 17.2127

Surface and Volume Properties
Accessible surface: 602.395	Positive charged surface: 330.241	Negative charged surface: 265.888	Volume: 323.5
Hydrophobic surface: 530.789	Hydrophilic surface: 71.606

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.