MMsINC Database Search


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MMsINC code: MMs00146534

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

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

InChI:

InChI=1/C19H18N2O4S/c1-13(2)14-7-3-5-9-16(14)20-18(22)11-12-21-19(23)15-8-4-6-10-17(15)26(21,24)25/h3-10H,1,11-12H2,2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9261 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.81846	SlogP: 2.893	Reactive groups: 0

Topological Properties
Globularity: 0.0514782	Sterimol/B1: 2.52406	Sterimol/B2: 2.66662	Sterimol/B3: 5.03268
Sterimol/B4: 7.42514	Sterimol/L: 18.2685

Surface and Volume Properties
Accessible surface: 612.303	Positive charged surface: 322.73	Negative charged surface: 289.573	Volume: 336.375
Hydrophobic surface: 457.642	Hydrophilic surface: 154.661

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.