MMsINC Database Search


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MMsINC code: MMs00961137

Type: Neutral
Formula: C₁₉H₁₄N₂O₃S

SMILES:

s1c-2c(cc1C(=O)NCc1ncccc1)C(Oc1c-2cc(cc1)C)=O

InChI:

InChI=1/C19H14N2O3S/c1-11-5-6-15-13(8-11)17-14(19(23)24-15)9-16(25-17)18(22)21-10-12-4-2-3-7-20-12/h2-9H,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7492 kcal/mol

Physical Properties
Molecular Weight: 350.398 g/mol	logS: -5.74976	SlogP: 3.84752	Reactive groups: 0

Topological Properties
Globularity: 0.0298673	Sterimol/B1: 1.969	Sterimol/B2: 3.50286	Sterimol/B3: 3.69386
Sterimol/B4: 9.12607	Sterimol/L: 16.5548

Surface and Volume Properties
Accessible surface: 595.255	Positive charged surface: 324.016	Negative charged surface: 271.239	Volume: 314.5
Hydrophobic surface: 469.936	Hydrophilic surface: 125.319

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.