MMsINC Database Search


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MMsINC code: MMs01691522

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)Nc1ccccc1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H18N2O3S/c1-14-6-2-5-9-18(14)21-19(22)13-20-25(23,24)17-11-10-15-7-3-4-8-16(15)12-17/h2-12,20H,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4722 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.25764	SlogP: 3.06522	Reactive groups: 0

Topological Properties
Globularity: 0.0776328	Sterimol/B1: 2.7823	Sterimol/B2: 3.96829	Sterimol/B3: 4.568
Sterimol/B4: 7.73149	Sterimol/L: 17.2366

Surface and Volume Properties
Accessible surface: 600.896	Positive charged surface: 317.156	Negative charged surface: 274.555	Volume: 327.5
Hydrophobic surface: 481.983	Hydrophilic surface: 118.913

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.