MMsINC Database Search


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MMsINC code: MMs01394209

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S(CCN1C(=O)C(NC1=O)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O2S/c1-14-7-9-16(10-8-14)24-12-11-21-18(22)17(20-19(21)23)13-15-5-3-2-4-6-15/h2-10,17H,11-13H2,1H3,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7329 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.15352	SlogP: 3.25019	Reactive groups: 0

Topological Properties
Globularity: 0.0481843	Sterimol/B1: 2.32385	Sterimol/B2: 3.60833	Sterimol/B3: 4.37541
Sterimol/B4: 7.30476	Sterimol/L: 18.58

Surface and Volume Properties
Accessible surface: 616.691	Positive charged surface: 343.786	Negative charged surface: 272.905	Volume: 328.375
Hydrophobic surface: 485.71	Hydrophilic surface: 130.981

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.