MMsINC Database Search


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MMsINC code: MMs01034045

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S1(=O)(=O)c2c(N(CC(=O)NCc3ccccc3)C(=O)CC1C)cccc2

InChI:

InChI=1/C19H20N2O4S/c1-14-11-19(23)21(16-9-5-6-10-17(16)26(14,24)25)13-18(22)20-12-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2724 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -3.92011	SlogP: 2.1683	Reactive groups: 0

Topological Properties
Globularity: 0.0501983	Sterimol/B1: 2.53465	Sterimol/B2: 3.15317	Sterimol/B3: 4.76668
Sterimol/B4: 6.78245	Sterimol/L: 17.7186

Surface and Volume Properties
Accessible surface: 599.701	Positive charged surface: 338.884	Negative charged surface: 260.817	Volume: 336.5
Hydrophobic surface: 458.736	Hydrophilic surface: 140.965

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.