MMsINC Database Search


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MMsINC code: MMs02705512

Type: Ionized
Formula: C₁₇H₁₅N₂O₄S-

SMILES:

S=C(Nc1cccc(C(=O)[O-])c1C)NC(=O)c1ccccc1OC

InChI:

InChI=1/C17H16N2O4S/c1-10-11(16(21)22)7-5-8-13(10)18-17(24)19-15(20)12-6-3-4-9-14(12)23-2/h3-9H,1-2H3,(H,21,22)(H2,18,19,20,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3718 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -5.25906	SlogP: 1.49392	Reactive groups: 0

Topological Properties
Globularity: 0.105129	Sterimol/B1: 2.96156	Sterimol/B2: 3.06283	Sterimol/B3: 6.15627
Sterimol/B4: 6.87758	Sterimol/L: 16.7067

Surface and Volume Properties
Accessible surface: 590.682	Positive charged surface: 308.011	Negative charged surface: 282.671	Volume: 311.875
Hydrophobic surface: 398.898	Hydrophilic surface: 191.784

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02705511
PUBCHEM-ZINC00568675