MMsINC Database Search


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MMsINC code: MMs00505890

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1oc2c(n1)cccc2

InChI:

InChI=1/C18H16N2O4S/c1-2-23-17(22)12-7-9-13(10-8-12)19-16(21)11-25-18-20-14-5-3-4-6-15(14)24-18/h3-10H,2,11H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6913 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -6.3434	SlogP: 3.7353	Reactive groups: 0

Topological Properties
Globularity: 0.00789104	Sterimol/B1: 2.49611	Sterimol/B2: 2.91231	Sterimol/B3: 3.10715
Sterimol/B4: 4.82416	Sterimol/L: 23.1347

Surface and Volume Properties
Accessible surface: 648.458	Positive charged surface: 378.202	Negative charged surface: 270.256	Volume: 323.75
Hydrophobic surface: 459.997	Hydrophilic surface: 188.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.