MMsINC Database Search


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MMsINC code: MMs01486605

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

s1c2cc(ccc2nc1)C(OC(C(=O)Nc1ccccc1OC)C)=O

InChI:

InChI=1/C18H16N2O4S/c1-11(17(21)20-13-5-3-4-6-15(13)23-2)24-18(22)12-7-8-14-16(9-12)25-10-19-14/h3-11H,1-2H3,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.739 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.82574	SlogP: 3.4889	Reactive groups: 0

Topological Properties
Globularity: 0.0565215	Sterimol/B1: 2.1714	Sterimol/B2: 2.95842	Sterimol/B3: 6.06772
Sterimol/B4: 6.57972	Sterimol/L: 18.9043

Surface and Volume Properties
Accessible surface: 616.091	Positive charged surface: 375.387	Negative charged surface: 240.704	Volume: 321.5
Hydrophobic surface: 468.153	Hydrophilic surface: 147.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.