MMsINC Database Search


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MMsINC code: MMs00646454

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)c1ccncc1)-c1ccccc1

InChI:

InChI=1/C19H16N2O3S/c1-2-24-19(23)15-12-16(13-6-4-3-5-7-13)25-18(15)21-17(22)14-8-10-20-11-9-14/h3-12H,2H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2907 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -5.16586	SlogP: 4.2391	Reactive groups: 0

Topological Properties
Globularity: 0.00507356	Sterimol/B1: 2.37722	Sterimol/B2: 2.38032	Sterimol/B3: 2.48887
Sterimol/B4: 11.5401	Sterimol/L: 16.9496

Surface and Volume Properties
Accessible surface: 618.919	Positive charged surface: 372.896	Negative charged surface: 246.023	Volume: 326.375
Hydrophobic surface: 517.841	Hydrophilic surface: 101.078

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.