MMsINC Database Search


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MMsINC code: MMs01280954

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

s1cccc1CNC(=O)COC(=O)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C18H16N2O3S/c1-12-9-15(14-6-2-3-7-16(14)20-12)18(22)23-11-17(21)19-10-13-5-4-8-24-13/h2-9H,10-11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6731 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -4.41568	SlogP: 3.34432	Reactive groups: 0

Topological Properties
Globularity: 0.0168771	Sterimol/B1: 1.969	Sterimol/B2: 3.38932	Sterimol/B3: 3.82549
Sterimol/B4: 8.91356	Sterimol/L: 19.1287

Surface and Volume Properties
Accessible surface: 609.424	Positive charged surface: 338.358	Negative charged surface: 266.024	Volume: 314
Hydrophobic surface: 506.172	Hydrophilic surface: 103.252

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.