MMsINC Database Search


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MMsINC code: MMs03471678

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(N(C(=O)C)C)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H18N2O3S/c1-14(22)21(2)17-12-10-16(11-13-17)20-25(23,24)19-9-5-7-15-6-3-4-8-18(15)19/h3-13,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1598 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -5.02806	SlogP: 3.6233	Reactive groups: 0

Topological Properties
Globularity: 0.168005	Sterimol/B1: 4.03095	Sterimol/B2: 4.38436	Sterimol/B3: 5.03594
Sterimol/B4: 5.42482	Sterimol/L: 15.4365

Surface and Volume Properties
Accessible surface: 578.695	Positive charged surface: 320.083	Negative charged surface: 251.26	Volume: 324.625
Hydrophobic surface: 472.37	Hydrophilic surface: 106.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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.