MMsINC Database Search


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MMsINC code: MMs00183899

Type: Neutral
Formula: C₁₈H₁₂N₂O₄S

SMILES:

S=C1NC(=O)C(=Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)N1

InChI:

InChI=1/C18H12N2O4S/c21-15-14(16(22)20-18(25)19-15)10-11-6-8-13(9-7-11)24-17(23)12-4-2-1-3-5-12/h1-10H,(H2,19,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0873 kcal/mol

Physical Properties
Molecular Weight: 352.37 g/mol	logS: -6.17844	SlogP: 1.8201	Reactive groups: 0

Topological Properties
Globularity: 0.025826	Sterimol/B1: 2.68627	Sterimol/B2: 3.51949	Sterimol/B3: 4.1066
Sterimol/B4: 4.70828	Sterimol/L: 19.4542

Surface and Volume Properties
Accessible surface: 585.987	Positive charged surface: 287.387	Negative charged surface: 298.6	Volume: 307.375
Hydrophobic surface: 348.699	Hydrophilic surface: 237.288

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.