MMsINC Database Search


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MMsINC code: MMs02703123

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S=C(Nc1ccccc1O)NC(=O)c1c(OC)cccc1OC

InChI:

InChI=1/C16H16N2O4S/c1-21-12-8-5-9-13(22-2)14(12)15(20)18-16(23)17-10-6-3-4-7-11(10)19/h3-9,19H,1-2H3,(H2,17,18,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.431 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -4.55717	SlogP: 2.5362	Reactive groups: 0

Topological Properties
Globularity: 0.0514238	Sterimol/B1: 2.28773	Sterimol/B2: 3.55076	Sterimol/B3: 4.19139
Sterimol/B4: 9.50503	Sterimol/L: 16.364

Surface and Volume Properties
Accessible surface: 580.292	Positive charged surface: 383.091	Negative charged surface: 197.202	Volume: 298.625
Hydrophobic surface: 421.095	Hydrophilic surface: 159.197

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.