MMsINC Database Search


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MMsINC code: MMs00598878

Type: Neutral
Formula: C₁₅H₁₂N₂O₃S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)NC(=O)c1ccccc1

InChI:

InChI=1/C15H12N2O3S/c18-13(10-4-2-1-3-5-10)17-15(21)16-12-8-6-11(7-9-12)14(19)20/h1-9H,(H,19,20)(H2,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.9 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -4.78776	SlogP: 2.5116	Reactive groups: 0

Topological Properties
Globularity: 0.0139875	Sterimol/B1: 2.53345	Sterimol/B2: 3.21857	Sterimol/B3: 3.77892
Sterimol/B4: 4.04649	Sterimol/L: 18.0077

Surface and Volume Properties
Accessible surface: 520.362	Positive charged surface: 266.33	Negative charged surface: 254.032	Volume: 265.5
Hydrophobic surface: 314.162	Hydrophilic surface: 206.2

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00598879
CHEMBRIDGE-ZINC00265310