MMsINC Database Search


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MMsINC code: MMs00606534

Type: Ionized
Formula: C₁₇H₁₅N₂O₄S-

SMILES:

S=C(Nc1cc(ccc1OC)C(=O)[O-])NC(=O)c1ccccc1C

InChI:

InChI=1/C17H16N2O4S/c1-10-5-3-4-6-12(10)15(20)19-17(24)18-13-9-11(16(21)22)7-8-14(13)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)=76.4468 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -5.57251	SlogP: 1.49392	Reactive groups: 0

Topological Properties
Globularity: 0.105231	Sterimol/B1: 2.67111	Sterimol/B2: 5.45959	Sterimol/B3: 5.93265
Sterimol/B4: 6.75396	Sterimol/L: 16.0849

Surface and Volume Properties
Accessible surface: 600.045	Positive charged surface: 318.406	Negative charged surface: 281.639	Volume: 313.625
Hydrophobic surface: 403.586	Hydrophilic surface: 196.459

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:

MMs00606533
CHEMBRIDGE-ZINC00311588