MMsINC Database Search


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MMsINC code: MMs02082965

Type: Neutral
Formula: C₁₅H₁₄N₂O₄S

SMILES:

s1cccc1CNC(=O)C(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C15H14N2O4S/c1-21-15(20)10-4-6-11(7-5-10)17-14(19)13(18)16-9-12-3-2-8-22-12/h2-8H,9H2,1H3,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6137 kcal/mol

Physical Properties
Molecular Weight: 318.353 g/mol	logS: -3.71584	SlogP: 2.056	Reactive groups: 0

Topological Properties
Globularity: 0.0240186	Sterimol/B1: 2.92213	Sterimol/B2: 3.30935	Sterimol/B3: 4.08095
Sterimol/B4: 5.00496	Sterimol/L: 19.4759

Surface and Volume Properties
Accessible surface: 575.265	Positive charged surface: 331.515	Negative charged surface: 243.749	Volume: 285.625
Hydrophobic surface: 433.115	Hydrophilic surface: 142.15

Pharmacophoric Properties
Hydrogen bond donors: 2	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.