MMsINC Database Search


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MMsINC code: MMs02559532

Type: Neutral
Formula: C₁₈H₁₄N₂O₄S

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)Nc2ccc(O)cc2)C1=O

InChI:

InChI=1/C18H14N2O4S/c21-14-8-6-13(7-9-14)19-16(22)11-20-17(23)15(25-18(20)24)10-12-4-2-1-3-5-12/h1-10,21H,11H2,(H,19,22)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4903 kcal/mol

Physical Properties
Molecular Weight: 354.386 g/mol	logS: -4.61915	SlogP: 3.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0609778	Sterimol/B1: 3.3513	Sterimol/B2: 3.55272	Sterimol/B3: 4.30521
Sterimol/B4: 5.36141	Sterimol/L: 18.8049

Surface and Volume Properties
Accessible surface: 596.122	Positive charged surface: 312.72	Negative charged surface: 283.402	Volume: 311.25
Hydrophobic surface: 395	Hydrophilic surface: 201.122

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.