MMsINC Database Search


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MMsINC code: MMs03689604

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C(OC)=O)c1c2c(ccc1)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6582 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.20866	SlogP: 3.13062	Reactive groups: 0

Topological Properties
Globularity: 0.178964	Sterimol/B1: 2.01725	Sterimol/B2: 3.69926	Sterimol/B3: 4.8661
Sterimol/B4: 9.5546	Sterimol/L: 12.656

Surface and Volume Properties
Accessible surface: 554.474	Positive charged surface: 357.46	Negative charged surface: 190.328	Volume: 315.5
Hydrophobic surface: 445.617	Hydrophilic surface: 108.857

Pharmacophoric Properties
Hydrogen bond donors: 1	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.