MMsINC Database Search


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MMsINC code: MMs01491426

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2ccccc2C(CC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H20N2O4S/c1-3-13(2)14-8-4-6-10-16(14)20-18(22)12-21-19(23)15-9-5-7-11-17(15)26(21,24)25/h4-11,13H,3,12H2,1-2H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2482 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -5.52903	SlogP: 2.9833	Reactive groups: 0

Topological Properties
Globularity: 0.0680553	Sterimol/B1: 2.17926	Sterimol/B2: 3.13633	Sterimol/B3: 4.59067
Sterimol/B4: 8.24764	Sterimol/L: 16.7751

Surface and Volume Properties
Accessible surface: 615.254	Positive charged surface: 339.045	Negative charged surface: 276.209	Volume: 334.5
Hydrophobic surface: 445.746	Hydrophilic surface: 169.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.