MMsINC Database Search


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MMsINC code: MMs01028413

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1N(C(C(=O)NCCc2ccc(cc2)C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H20N2O2S/c1-13-7-9-15(10-8-13)11-12-20-18(22)14(2)21-19(23)16-5-3-4-6-17(16)24-21/h3-10,14H,11-12H2,1-2H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.224 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.51025	SlogP: 3.20529	Reactive groups: 0

Topological Properties
Globularity: 0.0552538	Sterimol/B1: 2.57381	Sterimol/B2: 3.58834	Sterimol/B3: 3.7562
Sterimol/B4: 6.67207	Sterimol/L: 19.5775

Surface and Volume Properties
Accessible surface: 619.88	Positive charged surface: 350.703	Negative charged surface: 269.177	Volume: 328.5
Hydrophobic surface: 544.602	Hydrophilic surface: 75.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.