MMsINC Database Search


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MMsINC code: MMs00785963

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

s1c(C)c(nc1N(CC(O)=O)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H16N2O2S/c1-13-17(14-8-4-2-5-9-14)19-18(23-13)20(12-16(21)22)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4158 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -5.31193	SlogP: 4.34122	Reactive groups: 0

Topological Properties
Globularity: 0.073238	Sterimol/B1: 2.13687	Sterimol/B2: 2.87299	Sterimol/B3: 4.57178
Sterimol/B4: 8.8806	Sterimol/L: 16.0897

Surface and Volume Properties
Accessible surface: 560.992	Positive charged surface: 312.381	Negative charged surface: 248.61	Volume: 309.5
Hydrophobic surface: 465.814	Hydrophilic surface: 95.178

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

MMs00785964
CHEMBRIDGE-ZINC04758363