MMsINC Database Search


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MMsINC code: MMs01122170

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1CC(N(C(=O)C)C1c1ccccc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H20N2O2S/c1-13-8-10-16(11-9-13)20-18(23)17-12-24-19(21(17)14(2)22)15-6-4-3-5-7-15/h3-11,17,19H,12H2,1-2H3,(H,20,23)/t17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4859 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.92418	SlogP: 3.69172	Reactive groups: 0

Topological Properties
Globularity: 0.121791	Sterimol/B1: 4.2385	Sterimol/B2: 4.38386	Sterimol/B3: 4.52037
Sterimol/B4: 6.72278	Sterimol/L: 14.3975

Surface and Volume Properties
Accessible surface: 567.213	Positive charged surface: 331.448	Negative charged surface: 235.764	Volume: 325.5
Hydrophobic surface: 476.963	Hydrophilic surface: 90.25

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

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.