MMsINC Database Search


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MMsINC code: MMs01260885

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NCC=C)=O

InChI:

InChI=1/C19H16N2O3S/c1-2-9-20-18(22)12-24-19(23)14-11-16(17-8-5-10-25-17)21-15-7-4-3-6-13(14)15/h2-8,10-11H,1,9,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3065 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -5.04168	SlogP: 3.4223	Reactive groups: 0

Topological Properties
Globularity: 0.0101408	Sterimol/B1: 2.31265	Sterimol/B2: 3.31554	Sterimol/B3: 6.97288
Sterimol/B4: 7.00249	Sterimol/L: 17.8736

Surface and Volume Properties
Accessible surface: 624.236	Positive charged surface: 332.056	Negative charged surface: 287.233	Volume: 329.875
Hydrophobic surface: 459.753	Hydrophilic surface: 164.483

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.