MMsINC Database Search


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MMsINC code: MMs01983479

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S

SMILES:

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

InChI:

InChI=1/C19H20N2O4S/c1-13(2)14-7-9-15(10-8-14)20-18(22)11-12-21-19(23)16-5-3-4-6-17(16)26(21,24)25/h3-10,13H,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8925 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -5.20918	SlogP: 2.9833	Reactive groups: 0

Topological Properties
Globularity: 0.0332572	Sterimol/B1: 2.88697	Sterimol/B2: 3.15246	Sterimol/B3: 4.4691
Sterimol/B4: 5.03093	Sterimol/L: 20.7081

Surface and Volume Properties
Accessible surface: 637.124	Positive charged surface: 359.827	Negative charged surface: 277.297	Volume: 337
Hydrophobic surface: 452.987	Hydrophilic surface: 184.137

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.