MMsINC Database Search


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MMsINC code: MMs01465299

Type: Neutral
Formula: C₁₈H₁₄N₂O₅S

SMILES:

s1c2cc(ccc2nc1)C(OCC(=O)NCc1cc2OCOc2cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7368 kcal/mol

Physical Properties
Molecular Weight: 370.385 g/mol	logS: -4.34729	SlogP: 2.7646	Reactive groups: 0

Topological Properties
Globularity: 0.0274269	Sterimol/B1: 2.6466	Sterimol/B2: 3.14909	Sterimol/B3: 4.58536
Sterimol/B4: 4.81032	Sterimol/L: 21.95

Surface and Volume Properties
Accessible surface: 625.211	Positive charged surface: 378.715	Negative charged surface: 246.497	Volume: 320.5
Hydrophobic surface: 417.369	Hydrophilic surface: 207.842

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.