MMsINC Database Search


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MMsINC code: MMs00228082

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

S1(=O)(=O)N(CC(=O)Nc2ccc(cc2)C(C)(C)C)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5865 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -5.84248	SlogP: 2.7673	Reactive groups: 0

Topological Properties
Globularity: 0.0654275	Sterimol/B1: 2.69052	Sterimol/B2: 3.13088	Sterimol/B3: 5.47545
Sterimol/B4: 5.55437	Sterimol/L: 17.989

Surface and Volume Properties
Accessible surface: 611.009	Positive charged surface: 341.594	Negative charged surface: 269.415	Volume: 336.25
Hydrophobic surface: 422.262	Hydrophilic surface: 188.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.