MMsINC Database Search


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MMsINC code: MMs01465014

Type: Neutral
Formula: C₁₈H₁₄N₂O₅S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)Nc1cc2OCCOc2cc1)=O

InChI:

InChI=1/C18H14N2O5S/c21-17(20-12-2-4-14-15(8-12)24-6-5-23-14)9-25-18(22)11-1-3-13-16(7-11)26-10-19-13/h1-4,7-8,10H,5-6,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.957 kcal/mol

Physical Properties
Molecular Weight: 370.385 g/mol	logS: -4.69775	SlogP: 2.863	Reactive groups: 0

Topological Properties
Globularity: 0.0160587	Sterimol/B1: 3.13144	Sterimol/B2: 3.32883	Sterimol/B3: 3.46185
Sterimol/B4: 5.1766	Sterimol/L: 21.1783

Surface and Volume Properties
Accessible surface: 613.683	Positive charged surface: 387.541	Negative charged surface: 226.142	Volume: 317.875
Hydrophobic surface: 453.704	Hydrophilic surface: 159.979

Pharmacophoric Properties
Hydrogen bond donors: 1	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.