MMsINC Database Search


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MMsINC code: MMs00136901

Type: Neutral
Formula: C₁₇H₁₄N₂O₃S

SMILES:

s1c2cc(ccc2nc1C)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H14N2O3S/c1-10-18-14-8-5-12(9-15(14)23-10)16(20)19-13-6-3-11(4-7-13)17(21)22-2/h3-9H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3651 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -4.414	SlogP: 3.64362	Reactive groups: 0

Topological Properties
Globularity: 0.00999499	Sterimol/B1: 2.35319	Sterimol/B2: 3.07975	Sterimol/B3: 3.48712
Sterimol/B4: 4.47198	Sterimol/L: 20.3875

Surface and Volume Properties
Accessible surface: 580.408	Positive charged surface: 339.882	Negative charged surface: 240.527	Volume: 294.875
Hydrophobic surface: 476.868	Hydrophilic surface: 103.54

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.