MMsINC Database Search


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MMsINC code: MMs00345536

Type: Neutral
Formula: C₁₉H₁₄N₂O₂S

SMILES:

s1c2c(nc1-c1ccc(cc1)CNC(=O)c1occc1)cccc2

InChI:

InChI=1/C19H14N2O2S/c22-18(16-5-3-11-23-16)20-12-13-7-9-14(10-8-13)19-21-15-4-1-2-6-17(15)24-19/h1-11H,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0032 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -6.42125	SlogP: 4.7527	Reactive groups: 0

Topological Properties
Globularity: 0.0516549	Sterimol/B1: 3.00618	Sterimol/B2: 4.03047	Sterimol/B3: 4.76062
Sterimol/B4: 5.0968	Sterimol/L: 19.8769

Surface and Volume Properties
Accessible surface: 597.87	Positive charged surface: 306.04	Negative charged surface: 291.83	Volume: 311.5
Hydrophobic surface: 509.531	Hydrophilic surface: 88.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.